131872
  -OEChem-04282423552D

 76 79  0     1  0  0  0  0  0999 V2000
    8.6500   -2.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    7.3931   -0.4436    0.0000 C   0  0  1  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
    4.7510   -1.9504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.1389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7430   -2.9920    0.0000 C   0  0  3  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
    8.9229   -0.9436    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
    8.3393   -1.7483    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
    3.8242   -1.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    0.0564    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
    7.3931    0.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.9851    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
    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
    2.8680   -2.9993    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
    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  1  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
    9.1790   -0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3838   -0.5289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0460   -3.9858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.9197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.9043    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
    8.0131    0.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3931   -3.0636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131   -2.4436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.9553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.3305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.9457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.3290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    9.6490    0.3982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    0.9305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    1.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1 18  2  0  0  0  0
  2 21  2  0  0  0  0
  3 24  2  0  0  0  0
  4 26  2  0  0  0  0
  5 29  2  0  0  0  0
  6 34  2  0  0  0  0
  7 38  1  0  0  0  0
  7 76  1  0  0  0  0
  8 38  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  1  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 25  1  6  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 11 27  1  1  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 12 39  1  6  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 19 24  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 28  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 26  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  6  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  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
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 34  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 36 72  1  0  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
 37 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131872

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1240

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAEDAAAAAGgAACAAADwSAgAACCAAAAgCIAoDQCAAAAAAgAAAACAEAAEgAABIAAAAAQAAEgAAIAQOLyuCvgAAAAAAAAAAAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,6R)-2-methyl-4-oxo-6-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,12,15-pentaoxo-1,2,5,6,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,6R)-2-methyl-4-oxo-6-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,12,15-pentaoxo-1,2,5,6,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,6<I>R</I>)-2-methyl-4-oxo-6-[(10<I>S</I>,13<I>R</I>,14<I>R</I>,17<I>R</I>)-4,4,10,13,14-pentamethyl-3,7,11,12,15-pentaoxo-1,2,5,6,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid

> <PUBCHEM_IUPAC_NAME>
(2R,6R)-2-methyl-4-oxo-6-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,12,15-pentaoxo-1,2,5,6,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,6R)-2-methyl-4-oxidanylidene-6-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,12,15-pentakis(oxidanylidene)-1,2,5,6,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,6R)-4-keto-2-methyl-6-[(10S,13R,14R,17R)-3,7,11,12,15-pentaketo-4,4,10,13,14-pentamethyl-1,2,5,6,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]enanthic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H38O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h14-15,17,19H,8-13H2,1-7H3,(H,37,38)/t14-,15-,17-,19?,28+,29+,30+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AKWNYHCILPEENZ-GESKOEBASA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
526.25666817

> <PUBCHEM_MOLECULAR_FORMULA>
C30H38O8

> <PUBCHEM_MOLECULAR_WEIGHT>
526.6

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(C(=O)C(=O)C3=C2C(=O)CC4[C@@]3(CCC(=O)C4(C)C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
140

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
526.25666817

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
10  25  6
11  27  5
12  39  6
13  19  3
22  33  6
36  37  5
9  23  5

$$$$
