441820
  -OEChem-06252205302D

 81 84  0     1  0  0  0  0  0999 V2000
   10.4473   -0.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1248    0.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    0.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8172    2.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -1.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244   -3.3429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7312    3.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174   -1.2906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9174   -0.2906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0514   -1.7906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8637    0.0142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1854   -1.2906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8637   -1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4473   -0.7906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0514    0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1854   -0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754   -1.7974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9174   -2.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0675   -2.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743    0.9647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3194   -0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674   -2.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694   -3.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319   -3.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486   -1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2238    1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4850    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923   -2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007   -1.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4635    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -4.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353   -4.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7742    3.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7527    3.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5464    4.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9589    2.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7908   -2.2099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639    0.6165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4010   -1.9045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7290   -1.3429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4500    0.6844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529    0.6844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066   -2.2309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2974   -2.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174   -2.9106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5374   -2.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2855   -3.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6766   -2.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5374    0.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1718   -3.9798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605   -0.6134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7573   -1.3275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4164    1.8647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6345    1.4680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312    0.6860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5863    1.0681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4841    1.5018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0773    2.0341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972   -3.9488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5274   -4.7948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734   -4.5646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995   -4.5649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1473   -4.7886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710   -3.9408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7536    3.6916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1603    3.1593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1531    4.3845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4186    4.8633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9398    4.1288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3522    2.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0867    1.6930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5656    2.4275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9238    4.0737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
  1 59  1  0  0  0  0
 21  2  1  1  0  0  0
  2 63  1  0  0  0  0
  3 16  2  0  0  0  0
  4 28  2  0  0  0  0
  5 30  1  0  0  0  0
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  7 35  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  6  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  1  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 38  1  1  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 39  1  6  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  1  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 17 23  1  0  0  0  0
 17 26  1  0  0  0  0
 17 45  1  6  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 24  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 57  1  0  0  0  0
 25 29  1  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
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 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 31 34  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 34 35  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
 37 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441820

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1120

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCIAqBSAAIAAAAgIAAACAFAAEgAEBIAAQAAQAAFgAAIAYOK7PTPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>S</I>,9<I>R</I>,10<I>R</I>,13<I>R</I>,14<I>S</I>,16<I>R</I>,17<I>R</I>)-17-[(2<I>R</I>)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7<I>H</I>-cyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_NAME>
(8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,13,17,19-20,23,31-32,36-37H,10-12,14-15H2,1-8H3/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PIGAXYFCLPQWOD-ILFSFOJUSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
516.30870374

> <PUBCHEM_MOLECULAR_FORMULA>
C30H44O7

> <PUBCHEM_MOLECULAR_WEIGHT>
516.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2C=C(C1=O)O)C)C)C(C)(C(=O)CCC(C)(C)O)O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)CCC(C)(C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
516.30870374

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
68

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  6
10  38  5
11  39  6
12  22  5
17  45  6
21  2  5
8  18  6
9  20  5

$$$$
