22085362
  -OEChem-05302104302D

 75 78  0     1  0  0  0  0  0999 V2000
   10.8321    0.1097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
   10.1642    0.8540    0.0000 C   0  0  1  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  3  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
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    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
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    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
    9.9716    0.2647    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
    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
   11.4387    0.2376    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
 21  1  1  1  0  0  0
  1 65  1  0  0  0  0
  2 23  1  0  0  0  0
  2 66  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  6  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 25  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  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>
22085362

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,17R)-17-[(1S,2R)-2-hydroxy-1,5-dimethyl-hexyl]-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>
(8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-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>
(8<I>S</I>,9<I>S</I>,10<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>R</I>)-17-[(2<I>S</I>,3<I>R</I>)-3-hydroxy-6-methylheptan-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>
(8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-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>
(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,3R)-6-methyl-3-oxidanyl-heptan-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>
(8S,9S,10R,13S,14S,17R)-17-[(1S,2R)-2-hydroxy-1,5-dimethyl-hexyl]-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/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20?,21-,22+,23-,24-,25+,26-,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RZPAXNJLEKLXNO-DTCYQEDSSA-N

> <PUBCHEM_XLOGP3_AA>
7

> <PUBCHEM_EXACT_MASS>
402.349780706

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.7

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

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

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.349780706

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
21  1  5
14  24  6
23  2  3
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6
9  19  5

$$$$
