54597624
  -OEChem-04282423562D

 86 89  0     1  0  0  0  0  0999 V2000
    5.3307    0.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1212    1.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0747    4.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -1.3405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.3405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -1.8405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.3405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.0358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -1.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.3405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -1.8473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4586   -0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -2.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.9148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2787   -2.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307   -0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.8962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1642    1.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    1.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467   -4.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466   -4.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.2777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7640    3.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7146    2.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8135    3.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.2598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    0.0961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.9544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.2795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0179   -2.2808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.4258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.4624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -2.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -2.3405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5488   -2.3405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.6595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.2795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.6595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6407   -0.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -0.5305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207   -1.3774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.8166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.8012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.0298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.2259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.9126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.5162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    0.5013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7780    1.0336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9793    2.0731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    2.1205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    1.2450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085   -3.9987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5387   -4.8447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -4.6145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109   -4.6148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1587   -4.8385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824   -3.9907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4543    2.6912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    2.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0601    2.4056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7279    1.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5219    2.3282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3039    2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9072    3.5069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0061    4.1282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2242    3.7315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6209    2.9496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6814    4.3066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
  1 65  1  0  0  0  0
 25  2  1  6  0  0  0
  2 77  1  0  0  0  0
 31  3  1  6  0  0  0
  3 79  1  0  0  0  0
  4 32  1  0  0  0  0
  4 86  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
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  6  9  1  0  0  0  0
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  7  8  1  0  0  0  0
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  7 35  1  1  0  0  0
  8 12  1  0  0  0  0
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  8 20  1  1  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 36  1  6  0  0  0
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 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
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 15 22  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
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 18 26  1  0  0  0  0
 18 27  1  6  0  0  0
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 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 25  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 25  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 30  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
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 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 31  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 31 32  1  0  0  0  0
 31 78  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54597624

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
817

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgBEAIAAQAAQAAEwAAJAAOAwPAPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,8S,9R,10R,11R,13R,14S,17R)-17-[(1R,4R)-4,5-dihydroxy-1,5-dimethyl-hexyl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,8S,9R,10R,11R,13R,14S,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>,8<I>S</I>,9<I>R</I>,10<I>R</I>,11<I>R</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>)-17-[(2<I>R</I>,5<I>R</I>)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1<I>H</I>-cyclopenta[a]phenanthrene-3,11-diol

> <PUBCHEM_IUPAC_NAME>
(3R,8S,9R,10R,11R,13R,14S,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R,5R)-6-methyl-5,6-bis(oxidanyl)heptan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,8S,9R,10R,11R,13R,14S,17R)-17-[(1R,4R)-4,5-dihydroxy-1,5-dimethyl-hexyl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H52O4/c1-18(9-13-24(32)27(4,5)34)19-15-16-28(6)22-12-10-20-21(11-14-23(31)26(20,2)3)30(22,8)25(33)17-29(19,28)7/h10,18-19,21-25,31-34H,9,11-17H2,1-8H3/t18-,19-,21-,22+,23-,24-,25-,28+,29-,30+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JLYBBRAAICDTIS-HYBNOKSXSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
476.38656014

> <PUBCHEM_MOLECULAR_FORMULA>
C30H52O4

> <PUBCHEM_MOLECULAR_WEIGHT>
476.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(C(C)(C)O)O)C1CCC2(C1(CC(C3(C2CC=C4C3CCC(C4(C)C)O)C)O)C)C

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

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.38656014

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
12  1  6
13  42  6
18  27  6
25  2  6
31  3  6
5  16  6
6  17  5
7  35  5
8  20  5
9  36  6

$$$$
