5997
  -OEChem-05302104152D

 74 77  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  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.6074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.6074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.3027    0.0000 C   0  0  2  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  2  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
    9.1857    0.6478    0.0000 C   0  0  1  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
    4.3599   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   10.1642    0.8540    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
   10.4749    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  0  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
   12.7425    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
    8.0188   -2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.1095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.4929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    0.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.7831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
   10.4543    2.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    1.8919    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
   11.4739    1.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.9234    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
   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
 22  1  1  1  0  0  0
  1 65  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 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  6  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  1  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 22  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 24  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  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
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5997

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HVYWMOMLDIMFJA-DPAQBDIFSA-N

> <PUBCHEM_XLOGP3>
8.7

> <PUBCHEM_EXACT_MASS>
386.354866087

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O

> <PUBCHEM_MOLECULAR_WEIGHT>
386.7

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.354866087

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
22  1  5
13  23  6
2  14  5
3  29  6
4  30  5
5  31  6
6  32  6
8  18  5

$$$$
