12312690
  -OEChem-04232402432D

 81 84  0     1  0  0  0  0  0999 V2000
    7.9174   -2.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1248    0.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -1.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8172    2.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1733   -4.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244   -3.2913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7312    3.5360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174   -0.2390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9174   -1.2390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8637    0.0657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1854   -1.2390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2754   -1.7458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0514    0.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0514   -1.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8637   -1.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4473   -0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1854   -0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674   -2.7874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1743    1.0163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9174    0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0675   -2.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319   -3.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831   -0.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694   -3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007   -1.7097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4850    1.9668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3923   -2.7947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2238    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4635    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7742    3.1235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7527    3.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1063    3.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5464    4.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9589    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7034    0.1976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9081   -0.3243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9733    0.3436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5748   -0.3467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2706   -3.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5374    0.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174    1.3810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2974    0.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568   -0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9586   -0.6997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6080   -3.0843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346   -3.8131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6631   -0.7411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608   -2.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544   -2.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8783    1.8389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -2.4816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4164    1.9162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6345    1.5195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312    0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5863    1.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4841    1.5533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0773    2.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9668    3.7128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0098    3.3004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220   -3.9113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5678    4.2819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    4.3293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    3.4538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1531    4.4361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4186    4.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9398    4.1804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3522    2.2234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0867    1.7446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5656    2.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9238    4.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 59  1  0  0  0  0
 19  2  1  1  0  0  0
  2 65  1  0  0  0  0
 26  3  1  1  0  0  0
  3 69  1  0  0  0  0
 27  4  1  6  0  0  0
  4 70  1  0  0  0  0
  5 25  2  0  0  0  0
 28  6  1  1  0  0  0
  6 71  1  0  0  0  0
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  7 81  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  1  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 10 36  1  6  0  0  0
 11 12  1  0  0  0  0
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 11 17  1  0  0  0  0
 11 37  1  6  0  0  0
 12 18  1  0  0  0  0
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 12 24  1  1  0  0  0
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 14 22  2  0  0  0  0
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 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 23  1  0  0  0  0
 18 25  1  0  0  0  0
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 19 27  1  0  0  0  0
 19 29  1  0  0  0  0
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 21 51  1  0  0  0  0
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 24 57  1  0  0  0  0
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 26 58  1  0  0  0  0
 27 30  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
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 30 31  1  0  0  0  0
 30 66  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  1  0  0  0
 31 68  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12312690

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
900

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgBFBIAAQAAUAAEgAAJEQPK7PTPgAAAAAAAAADAAAYAADCAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(1R,2R,4R)-1,2,5-trihydroxy-1,4,5-trimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>,5<I>R</I>,9<I>R</I>,10<I>R</I>,13<I>R</I>,14<I>S</I>,17<I>S</I>)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2<I>R</I>,3<I>R</I>,5<I>R</I>)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1<I>H</I>-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_NAME>
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R,5R)-5,6-dimethyl-2,3,6-tris(oxidanyl)heptan-2-yl]-10,13-dimethyl-2,3,14-tris(oxidanyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(1R,2R,4R)-1,2,5-trihydroxy-1,4,5-trimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H46O7/c1-15(24(2,3)33)11-23(32)27(6,34)22-8-10-28(35)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,15-16,18,20-23,30-35H,7-11,13-14H2,1-6H3/t15-,16+,18+,20-,21+,22+,23-,25-,26-,27-,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IJRBORPEVKCEQD-JMQWOFAPSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
494.32435380

> <PUBCHEM_MOLECULAR_FORMULA>
C28H46O7

> <PUBCHEM_MOLECULAR_WEIGHT>
494.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)C(C)(C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)(C)O

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
494.32435380

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <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>
9  1  6
10  36  6
11  37  6
12  24  5
18  46  5
19  2  5
26  3  5
31  33  5
27  4  6
28  6  5
8  20  5

$$$$
