71664793
  -OEChem-04292400252D

 77 80  0     1  0  0  0  0  0999 V2000
    7.4149   -3.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500   -2.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2713    2.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5175    4.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8747    2.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.9504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7430   -2.9920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931   -1.4436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931   -0.4436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.9851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.5271    0.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -1.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -2.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109   -4.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109   -4.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    0.8116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6285    1.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    1.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    2.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    3.1251    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5605    3.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068    3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5429   -0.9436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728   -4.1018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030   -4.9478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490   -4.7176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752   -4.7179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230   -4.9416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466   -4.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    0.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -4.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    0.3982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5681    2.0174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    1.1419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382    1.5550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    2.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4209    3.7144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0219    4.2835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464    4.3309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    3.4554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1241    4.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  1  0  0  0
  1 65  1  0  0  0  0
  2 20  2  0  0  0  0
  3 23  2  0  0  0  0
  4 24  2  0  0  0  0
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  8  9  1  0  0  0  0
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  8 21  1  1  0  0  0
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 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  1  6  0  0  0
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 14 24  1  0  0  0  0
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 15 40  1  0  0  0  0
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 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 27  2  0  0  0  0
 19 30  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 27  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  6  0  0  0
 30 64  1  0  0  0  0
 31 33  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 73  1  0  0  0  0
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 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71664793

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1170

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAQAAAAAwQIAAAAAAAEDAAAAAGgAACAAADxSggAICCAAAAgCIAqDSCAAAAAAgAAAACAEAAEgAFBIAAQAAUAAEgAAIEQOLzuDvgAAAAAAAAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R)-6-[(5R,7S,10S,13R,14R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxo-heptanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(6R)-6-[(5R,7S,10S,13R,14R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>R</I>)-6-[(5<I>R</I>,7<I>S</I>,10<I>S</I>,13<I>R</I>,14<I>R</I>)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid

> <PUBCHEM_IUPAC_NAME>
(6R)-6-[(5R,7S,10S,13R,14R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R)-2-methyl-4-oxidanylidene-6-[(5R,7S,10S,13R,14R)-4,4,10,13,14-pentamethyl-7-oxidanyl-3,11,15-tris(oxidanylidene)-1,2,5,6,7,12-hexahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R)-6-[(5R,7S,10S,13R,14R)-7-hydroxy-3,11,15-triketo-4,4,10,13,14-pentamethyl-1,2,5,6,7,12-hexahydrocyclopenta[a]phenanthren-17-yl]-4-keto-2-methyl-enanthic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H40O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h12,15-16,19,21,32H,8-11,13-14H2,1-7H3,(H,36,37)/t15-,16?,19+,21+,28+,29-,30+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YBFMHFRKIFVPJA-LRGPFVJBSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
512.27740361

> <PUBCHEM_MOLECULAR_FORMULA>
C30H40O7

> <PUBCHEM_MOLECULAR_WEIGHT>
512.6

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CC(=O)CC(C)C(=O)O)C1=CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
512.27740361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
16  1  5
10  25  6
11  26  5
30  32  6
35  36  3
8  21  5
9  38  6

$$$$
