448438
  -OEChem-04282423422D

100103  0     1  0  0  0  0  0999 V2000
   18.0976    5.3904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646   -4.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5981    4.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5981    4.5241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981   -4.1362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0981    5.3901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -5.1362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0981    3.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0981    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0981    3.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5981    4.5241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660   -5.1362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5981    6.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0981    3.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -3.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5982    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9244    2.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0981    3.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -3.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5981    2.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981   -2.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0981    1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -1.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5981    2.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981   -2.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0981    1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0981   -1.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0981    1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0981   -1.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5981    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5981   -0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0981    0.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0981    0.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5981    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5981   -0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0981    0.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0981    0.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6807    5.6022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9904    6.0007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -6.1111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -6.1111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9904    3.0475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6807    3.4460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.5535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -4.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9081    5.0610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1350    5.9462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9081    6.7931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0611    6.5662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -6.1362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.7562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -6.1362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2057    3.0475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881   -2.7332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0613    2.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9082    2.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1351    3.1022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3138    2.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8168    2.0627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5350    2.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -2.5992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.8262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -3.6731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.6362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.6362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9081    5.0610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.2562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7881    4.1950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081   -3.8071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5611    1.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4081    1.3891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6350    2.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6350   -1.2281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7881   -1.0011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611   -1.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2881    3.3290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9081   -2.9410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4081    1.3891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7881   -1.0011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7881    2.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4081   -2.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5611   -0.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4081   -0.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6350    0.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6350    0.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7881    0.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5611   -0.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2881    1.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9081   -1.2090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4081   -0.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7881    0.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
 15  3  1  1  0  0  0
  3 75  1  0  0  0  0
 16  4  1  1  0  0  0
  4 76  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
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  6  8  1  0  0  0  0
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  7 11  1  0  0  0  0
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 15 53  1  0  0  0  0
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 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
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 19 25  2  0  0  0  0
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 20 26  2  0  0  0  0
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 22 68  1  0  0  0  0
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 23 70  1  0  0  0  0
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 24 72  1  0  0  0  0
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 25 27  1  0  0  0  0
 25 77  1  0  0  0  0
 26 28  1  0  0  0  0
 26 78  1  0  0  0  0
 27 29  1  0  0  0  0
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 28 30  1  0  0  0  0
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 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 30 84  1  0  0  0  0
 31 33  1  0  0  0  0
 31 85  1  0  0  0  0
 32 34  1  0  0  0  0
 32 86  1  0  0  0  0
 33 35  2  0  0  0  0
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 34 36  2  0  0  0  0
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 35 37  1  0  0  0  0
 35 89  1  0  0  0  0
 36 38  1  0  0  0  0
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 39 92  1  0  0  0  0
 39 93  1  0  0  0  0
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 40 95  1  0  0  0  0
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 41 43  1  0  0  0  0
 41 97  1  0  0  0  0
 42 44  1  0  0  0  0
 42 98  1  0  0  0  0
 43 44  2  0  0  0  0
 43 99  1  0  0  0  0
 44100  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
448438

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1270

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAEiQAAAAAAAAwYAAABIkAAAAAAAAAGgAACAAADlSggAICAAAABgCAAiBCAAAAAAAgAAAICAAAAAgIFAIAIQACUAAFwAAIoAPA4PQPgAAAAAAAAABCAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,3<I>S</I>,6<I>S</I>)-6-[(1<I>E</I>,3<I>E</I>,5<I>E</I>,7<I>E</I>,9<I>E</I>,11<I>E</I>,13<I>E</I>,15<I>E</I>,17<I>E</I>)-18-[(1<I>S</I>,4<I>S</I>,6<I>R</I>)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

> <PUBCHEM_IUPAC_NAME>
(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-oxidanyl-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SZCBXWMUOPQSOX-WVJDLNGLSA-N

> <PUBCHEM_XLOGP3_AA>
9.8

> <PUBCHEM_EXACT_MASS>
600.41786026

> <PUBCHEM_MOLECULAR_FORMULA>
C40H56O4

> <PUBCHEM_MOLECULAR_WEIGHT>
600.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12O[C@@]1(C[C@H](CC2(C)C)O)C)/C)/C)/C=C/C=C(/C=C/[C@@]34O[C@@]3(C[C@H](CC4(C)C)O)C)\C

> <PUBCHEM_CACTVS_TPSA>
65.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
600.41786026

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
9

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  3  5
16  4  5
5  19  5
6  20  5
7  17  5
8  18  5

$$$$
