10863111
  -OEChem-09302100082D

 84 87  0     1  0  0  0  0  0999 V2000
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    8.8750    0.1313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.2787   -2.7219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -1.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1857    1.0818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8466   -4.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
10863111

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
786

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAEDAAAAAGgAACAAADxSggAICAAAAAgCAAgBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEgAAIAAOAwPAPgAAAAAAAAABAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,5R,10S,13S,14S,17S)-17-[(1S)-1,5-dimethyl-4-methylene-hexyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-5-methyleneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,5<I>R</I>,10<I>S</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-4,4,10,13,14-pentamethyl-17-[(2<I>S</I>)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1<I>H</I>-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-5-methylidene-heptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,5R,10S,13S,14S,17S)-17-[(1S)-4-isopropyl-1-methyl-pent-4-enyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h20,22-23,26-27,32H,3,10-19H2,1-2,4-9H3/t22-,23-,26-,27-,29+,30-,31+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XJLZCPIILZRCPS-CKCUNPICSA-N

> <PUBCHEM_XLOGP3_AA>
9.4

> <PUBCHEM_EXACT_MASS>
440.401816278

> <PUBCHEM_MOLECULAR_FORMULA>
C31H52O

> <PUBCHEM_MOLECULAR_WEIGHT>
440.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=C)CCC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](CCC(=C)C(C)C)[C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.401816278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
20  1  5
17  26  5
2  18  6
3  19  5
4  33  5
5  22  5
7  34  6

$$$$
