167995168
  -OEChem-04232403312D

 89 95  0     1  0  0  0  0  0999 V2000
   11.3160   -2.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5641    0.0339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1958   -1.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9539   -4.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1800    1.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695    4.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3125   -2.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3198    0.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660   -1.4661    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8320   -1.9661    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9660   -0.4661    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8320    0.0339    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8481   -3.0076    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6980   -1.4661    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6980   -0.4661    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0560   -1.9730    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9500    1.6032    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0560    0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8481    1.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9500   -3.5354    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0480    1.0823    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8361   -3.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0480   -3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1000   -0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6980    0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1758    2.6137    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3581   -3.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6211    1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2064    2.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0879    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5137    3.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3241   -1.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5182    3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3159    1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7308    4.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1201    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4480    1.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921   -1.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8833    0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4020    2.6443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7738    1.5753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1010   -0.2761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182   -4.8474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2996    4.5861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 22  1  0  0  0  0
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 45 89  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167995168

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1250

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAASJEAAAwYMGAAAAAAEjBwAAAGgAACAAADxSgmAIyDIAABkCIAijSiAACCAAkIAAIiAEGCMgNNjKENRqCeSClwBELqYfI7PzPgAAAAAAAAADAAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-acetoxy-6-(3-furyl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] (E)-3-phenylprop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-phenyl-2-propenoic acid [4-acetyloxy-6-(3-furanyl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-acetyloxy-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0<SUP>2,10</SUP>.0<SUP>5,9</SUP>.0<SUP>15,19</SUP>]nonadec-8-en-18-yl] (<I>E</I>)-3-phenylprop-2-enoate

> <PUBCHEM_IUPAC_NAME>
[4-acetyloxy-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] (E)-3-phenylprop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-acetyloxy-6-(furan-3-yl)-1,5,10,15-tetramethyl-11,16-bis(oxidanyl)-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] (E)-3-phenylprop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-phenylacrylic acid [4-acetoxy-6-(3-furyl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-18-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C37H44O8/c1-21(38)44-28-17-26-36(4,25-13-12-24(35(25,28)3)23-15-16-42-19-23)33(41)31-32-34(2,20-43-31)27(39)18-29(37(26,32)5)45-30(40)14-11-22-9-7-6-8-10-22/h6-11,13-16,19,24,26-29,31-33,39,41H,12,17-18,20H2,1-5H3/b14-11+

> <PUBCHEM_IUPAC_INCHIKEY>
RTIJWSVGYWRMRS-SDNWHVSQSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
616.30361836

> <PUBCHEM_MOLECULAR_FORMULA>
C37H44O8

> <PUBCHEM_MOLECULAR_WEIGHT>
616.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1CC2C3(C(CC(C4(C3C(C(C2(C5=CCC(C15C)C6=COC=C6)C)O)OC4)C)O)OC(=O)C=CC7=CC=CC=C7)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1CC2C3(C(CC(C4(C3C(C(C2(C5=CCC(C15C)C6=COC=C6)C)O)OC4)C)O)OC(=O)/C=C/C7=CC=CC=C7)C

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
616.30361836

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
12

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
14  1  3
10  14  3
11  18  3
12  25  3
13  27  3
17  30  3
15  2  3
26  31  3
16  3  3
31  33  8
31  35  8
33  36  8
20  4  3
40  41  8
40  42  8
41  43  8
42  44  8
43  45  8
44  45  8
21  5  3
6  35  8
6  36  8
9  24  3

$$$$
