3081085
  -OEChem-05302104252D

 73 76  0     1  0  0  0  0  0999 V2000
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    2.0000   -3.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5175    4.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8747    2.4297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.6010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.6010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -2.1010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -1.6010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.2962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -1.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -2.1078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610   -0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -1.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -3.1425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6500    0.6543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -3.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -1.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    1.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    2.9678    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5605    3.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -2.4462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0504   -0.7086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3838   -0.6862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491   -3.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2478   -4.1462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -4.1431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -1.0771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -1.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -1.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1388   -1.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.2409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    0.7732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5681    1.8601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    0.9845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -4.2524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9186    2.4307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9382    1.3976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    1.9299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0219    4.1261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    4.1736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    3.2980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1241    4.2524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  6  0  0  0
  1 64  1  0  0  0  0
  2 26  2  0  0  0  0
  3 31  1  0  0  0  0
  3 73  1  0  0  0  0
  4 31  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 33  1  1  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  6  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 35  1  6  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
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 12 20  1  0  0  0  0
 12 21  1  1  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 19  1  0  0  0  0
 15 44  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  6  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 24  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 27  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 26  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
 27 28  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 29  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3081085

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
756

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICCAAAAgCIAqDSCAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEwAAIAQOIyPCPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R)-6-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(6R)-6-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>R</I>)-6-[(7<I>R</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>)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid

> <PUBCHEM_IUPAC_NAME>
(6R)-6-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R)-6-[(7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-7-oxidanyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R)-6-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-enanthic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h14,16-17,20-24,29H,5-13,15H2,1-4H3,(H,30,31)/t16-,17?,20-,21+,22+,23-,24+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SATGKQGFUDXGAX-MYWFJNCASA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
430.30830982

> <PUBCHEM_MOLECULAR_FORMULA>
C27H42O4

> <PUBCHEM_MOLECULAR_WEIGHT>
430.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.30830982

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
15  1  6
12  21  5
16  23  6
29  30  3
5  17  5
6  32  6
7  33  5
8  34  6
9  35  6

$$$$
