6453841
  -OEChem-04252423242D

 76 79  0     1  0  0  0  0  0999 V2000
   10.1362    0.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8285    2.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.7105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.7105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.2105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.7105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.4058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -2.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.5447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4964    1.4952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3433   -3.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2352    0.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.2662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4749    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7855    2.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0747    3.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4319    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2075   -1.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4278    1.4447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6459    1.0480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0426    0.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5977    0.6481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4954    1.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0887    1.6141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0211    2.8289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7650    3.2716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1717    2.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3707    2.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2673    4.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4854    4.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9704    1.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8934    2.5280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  1  0  0  0
  1 63  1  0  0  0  0
 21  2  1  6  0  0  0
  2 66  1  0  0  0  0
 25  3  1  1  0  0  0
  3 69  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  6  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 34  1  6  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  1  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 19  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 21  1  0  0  0  0
 15 24  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 26  1  0  0  0  0
 21 54  1  0  0  0  0
 22 25  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 25  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 27  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 28  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6453841

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
671

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgBEAIAAQAAQAAEwAAJAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t19-,20-,21-,22-,23-,24+,25-,26-,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ISBSSBGEYIBVTO-TYKWNDPBSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
418.34469533

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O3

> <PUBCHEM_MOLECULAR_WEIGHT>
418.7

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC[C@H]([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)O)O

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.34469533

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
15  1  5
11  20  5
21  2  6
25  3  5
4  16  5
5  31  6
6  32  5
7  33  6
8  34  6

$$$$