21633085
  -OEChem-04282423512D

 72 75  0     1  0  0  0  0  0999 V2000
    8.6500   -2.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4149   -2.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    3.6643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5855    1.9695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.9044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.4003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -1.4113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -1.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.4529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610   -0.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    0.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8076   -3.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.3508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    1.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -1.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109   -3.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109   -3.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068    3.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790    0.5322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463   -3.3029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3838   -0.8191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2324   -0.3805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.3651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731   -1.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -2.5244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131   -1.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.4161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6490    0.9374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    1.4697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728   -3.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030   -4.4087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490   -4.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752   -4.1788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230   -4.4024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466   -3.5546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    2.5092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9186    3.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3253    2.5949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3347    3.2639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8135    3.9984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0790    4.4772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 21  2  0  0  0  0
  3 24  2  0  0  0  0
  4 27  2  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  1  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 23  1  6  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 35  1  6  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 25  1  1  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
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 12 20  1  0  0  0  0
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 13 21  1  0  0  0  0
 14 21  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 27  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 28  1  0  0  0  0
 18 31  1  6  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 24  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 22 26  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 28 32  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
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 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 33  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21633085

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1030

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAEDAAAAAGgAAAAAADwSAgAICCAAABACIAoDQCAAAAAAgAAAACAEAAEgAABIAAAAAAAAEgAAIAQOJyvCvgAAAAAAAAAAAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (4R)-4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(4R)-4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (4<I>R</I>)-4-[(5<I>R</I>,10<I>S</I>,13<I>R</I>,14<I>R</I>,17<I>R</I>)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl]pentanoate

> <PUBCHEM_IUPAC_NAME>
methyl (4R)-4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (4R)-4-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetrakis(oxidanylidene)-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R)-4-[(5R,10S,13R,14R,17R)-3,7,11,15-tetraketo-4,4,10,13,14-pentamethyl-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H38O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h15-16,19H,8-14H2,1-7H3/t15-,16-,19+,26+,27-,28+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZXYSCJISDAKHPX-IRFVERNZSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
470.26683893

> <PUBCHEM_MOLECULAR_FORMULA>
C28H38O6

> <PUBCHEM_MOLECULAR_WEIGHT>
470.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(=O)OC)C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
94.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
470.26683893

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
10  25  5
12  36  6
18  31  6
7  19  5
8  23  6
9  35  6

$$$$
