6475761
  -OEChem-09272320522D

 77 80  0     1  0  0  0  0  0999 V2000
    5.4641    0.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5575    1.9297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    3.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788    1.4685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962   -1.7340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -1.2340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0901   -3.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -1.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.7548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641   -1.7340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9962   -1.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -3.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2340    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1097   -0.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007    1.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    0.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734    0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3611    1.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9544    2.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3557    1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5422    3.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9434    2.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5367    2.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9926   -3.3748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2052   -1.1295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3960   -3.5702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    0.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -0.2340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2386   -0.7472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.1514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.8416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.2340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.2340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.7340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -2.7340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0255   -0.0685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3378    2.2853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6078    0.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5600    1.9466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7411    3.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 25  2  0  0  0  0
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  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 37  1  6  0  0  0
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  7 16  1  6  0  0  0
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  8 10  1  0  0  0  0
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  8 40  1  0  0  0  0
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  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  6  0  0  0
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 11 18  1  6  0  0  0
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 13 14  2  0  0  0  0
 13 47  1  0  0  0  0
 14 19  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 20  1  0  0  0  0
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 17 53  1  0  0  0  0
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 18 22  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
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 23 28  1  0  0  0  0
 23 61  1  0  0  0  0
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 26 29  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
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 28 67  1  0  0  0  0
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 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
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 32 34  1  0  0  0  0
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 33 74  1  0  0  0  0
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 35 36  1  0  0  0  0
 35 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6475761

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
993

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+MAAAAAAAAAAAAAAAAAAAAQAAAAAwYIAAAAAAAACBAAAAHgAQCAAADwyBmAAyBoLAAgCIAqVSUACCAAAgIgAIiAEGCMgIJjqKkRKEcAAk1BGImYeYyMCPoAAAAAAAAADAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z)-3-[(1R,2S,4aS,6S,8aR)-2-[(E)-1,3-dimethylpent-1-enyl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-[(4-hydroxyphenyl)methylene]pyrrol-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z)-3-[[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(E)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-oxomethyl]-5-[(4-hydroxyphenyl)methylidene]-2-pyrrolone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>)-3-[(1<I>R</I>,2<I>S</I>,4<I>a</I><I>S</I>,6<I>S</I>,8<I>a</I><I>R</I>)-3,4<I>a</I>,6-trimethyl-2-[(<I>E</I>)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8<I>a</I>-hexahydro-1<I>H</I>-naphthalene-1-carbonyl]-5-[(4-hydroxyphenyl)methylidene]pyrrol-2-one

> <PUBCHEM_IUPAC_NAME>
(5Z)-3-[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(E)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-[(4-hydroxyphenyl)methylidene]pyrrol-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z)-3-[[(1R,2S,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(E)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]carbonyl]-5-[(4-hydroxyphenyl)methylidene]pyrrol-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z)-3-[(1R,2S,4aS,6S,8aR)-2-[(E)-1,3-dimethylpent-1-enyl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-(4-hydroxybenzylidene)-3-pyrrolin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H41NO3/c1-7-19(2)14-21(4)28-22(5)18-32(6)17-20(3)8-13-27(32)29(28)30(35)26-16-24(33-31(26)36)15-23-9-11-25(34)12-10-23/h9-12,14-16,18-20,27-29,34H,7-8,13,17H2,1-6H3,(H,33,36)/b21-14+,24-15-/t19?,20-,27+,28-,29+,32+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QCTUYJGFLVZOTL-NKPJVERHSA-N

> <PUBCHEM_XLOGP3_AA>
7.9

> <PUBCHEM_EXACT_MASS>
487.30864417

> <PUBCHEM_MOLECULAR_FORMULA>
C32H41NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
487.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C=C(C)C1C(C2CCC(CC2(C=C1C)C)C)C(=O)C3=CC(=CC4=CC=C(C=C4)O)NC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)/C=C(\C)/[C@@H]1[C@@H]([C@H]2CC[C@@H](C[C@@]2(C=C1C)C)C)C(=O)C3=C/C(=C/C4=CC=C(C=C4)O)/NC3=O

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
487.30864417

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
10  17  6
11  18  6
23  28  3
31  32  8
31  33  8
32  34  8
33  35  8
34  36  8
35  36  8
5  15  5
6  37  6
7  16  6

$$$$