3084979
  -OEChem-04282423492D

 50 54  0     1  0  0  0  0  0999 V2000
    3.9628    1.7773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628    3.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878    2.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628    0.3773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4968    0.8773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4968    1.8773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3789   -0.6642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3628    2.3773    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2289    0.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868    0.3705    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9628    0.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2289    1.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808   -1.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308   -1.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788   -0.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968    2.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725   -2.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4121   -2.8194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3475   -2.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155   -3.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9154   -3.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9154   -3.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968    0.0273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1067   -0.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4409    0.2947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8394    0.9850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    0.1802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758    1.1768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5562    1.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8394    1.7697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4409    2.4599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9432   -1.2815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308   -0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406   -0.9790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1168    2.8773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968    3.4973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    2.8773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625   -2.1661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589   -2.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5656   -2.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567   -2.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998    3.6873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3773   -3.3794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075   -4.2255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536   -3.9953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075   -4.2216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2275   -4.2154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2234   -3.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 44  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  6  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  6  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  6  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 26  1  1  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 17  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  6  0  0  0
 20 23  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3084979

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
683

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAA0aIECAAAAAEiAAAAAGgAACAAADxSggAICCAAABgCIAiDSCAAAAAAgAAAICAEAAAgQBBYAIQACUAAFoAAMIAPK7PyPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2R,5R,12R,18R)-13-hydroxy-5,12-dimethyl-5-vinyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2R,5R,12R,18R)-5-ethenyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>R</I>,5<I>R</I>,12<I>R</I>,18<I>R</I>)-5-ethenyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.1<SUP>1,9</SUP>.0<SUP>2,7</SUP>.0<SUP>12,18</SUP>]octadec-7-en-11-one

> <PUBCHEM_IUPAC_NAME>
(1S,2R,5R,12R,18R)-5-ethenyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2R,5R,12R,18R)-5-ethenyl-5,12-dimethyl-13-oxidanyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2R,5R,12R,18R)-13-hydroxy-5,12-dimethyl-5-vinyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadec-7-en-11-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26O4/c1-4-17(2)6-5-13-12(10-17)9-14-15-18(3,16(21)24-14)20(22)8-7-19(13,15)11-23-20/h4,9,13-15,22H,1,5-8,10-11H2,2-3H3/t13-,14?,15+,17-,18+,19+,20?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SONPFFIKLYCKOY-WXVXRDCTSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
330.18310931

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26O4

> <PUBCHEM_MOLECULAR_WEIGHT>
330.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC2C(=CC3C4C25CCC(C4(C(=O)O3)C)(OC5)O)C1)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]1(CC[C@@H]2C(=CC3[C@@H]4[C@]25CCC([C@@]4(C(=O)O3)C)(OC5)O)C1)C=C

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.18310931

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
11  17  3
20  22  6
9  3  3
5  10  6
6  25  6
7  18  6
8  26  5

$$$$
