6432458
  -OEChem-04242414042D

 75 78  0     1  0  0  0  0  0999 V2000
    2.5357   -3.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -2.1074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750   -0.3027    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.1143    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.6478    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3599   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2945   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.1631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.0108    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.7640    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1212    1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9793    1.8062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    1.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    0.9781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5783    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0608    2.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2608    1.4215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1781    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6598    0.8524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5353    0.8050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5827    1.6805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8704    2.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3492    3.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6147    3.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  1  0  0  0
  1 64  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
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  6 15  1  0  0  0  0
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  7 10  1  0  0  0  0
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  7 35  1  0  0  0  0
  8 14  1  0  0  0  0
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  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 17  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 47  1  0  0  0  0
 16 20  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 21  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 21  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 24  2  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 65  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6432458

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
659

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAICAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S)-10,13-dimethyl-17-[(E)-1,4,5-trimethylhex-2-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S)-17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>)-17-[(<I>E</I>)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S)-17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S)-17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-10,13-dimethyl-17-[(E)-1,4,5-trimethylhex-2-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19?,20?,22-,23?,24?,25?,26?,27?,28?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OILXMJHPFNGGTO-FQRXBOAXSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
398.354866087

> <PUBCHEM_MOLECULAR_FORMULA>
C28H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
398.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(C)/C=C/C(C)C1CCC2C1(CCC3C2CC=C4C3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.354866087

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <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>
21  1  5
15  22  3
2  13  3
25  27  3
3  9  3
4  12  3
5  10  3
6  11  3
8  18  3

$$$$