441818
  -OEChem-06252205302D

 84 87  0     1  0  0  0  0  0999 V2000
   10.4473   -0.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    0.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1248    0.5796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -1.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8172    2.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244   -3.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1063    3.7418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7312    3.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174   -1.3650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9174   -0.3650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0514   -1.8650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1854   -1.3650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8637   -0.0603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8637   -1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4473   -0.8650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0514    0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754   -1.8719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1854   -0.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0675   -2.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174   -2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174    0.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1743    0.8902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2674   -2.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194   -0.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486   -1.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694   -3.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319   -3.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007   -1.8357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2238    1.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4850    1.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923   -2.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353   -4.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4635    2.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7742    2.9975    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.7527    3.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5464    4.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9589    2.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7908   -2.2843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2639    0.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6126   -2.2366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4010   -1.9790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7290   -1.4173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4500    0.6099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529    0.6099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0066   -2.3053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2855   -3.4869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6766   -2.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2974   -2.3650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174   -2.9850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5374   -2.3650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5374    0.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174    1.2550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2974    0.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6294   -0.3281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824   -0.5550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094   -1.4020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568   -0.8411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9586   -0.8257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1718   -4.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7573   -1.4020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090   -1.2158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4164    1.7902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6345    1.3935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312    0.6116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5863    0.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972   -4.0232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5274   -4.8692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734   -4.6390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995   -4.6393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1473   -4.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710   -4.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4841    1.4273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0773    1.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382    3.8054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2989    4.3311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1531    4.3101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4186    4.7889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9398    4.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3522    2.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0867    1.6185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5656    2.3531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9238    3.9993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  6  0  0  0
  1 61  1  0  0  0  0
  2 18  2  0  0  0  0
 22  3  1  1  0  0  0
  3 66  1  0  0  0  0
 28  4  1  1  0  0  0
  4 75  1  0  0  0  0
  5 30  2  0  0  0  0
  6 31  2  0  0  0  0
  7 35  1  0  0  0  0
  7 77  1  0  0  0  0
  8 36  1  0  0  0  0
  8 84  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  6  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  1  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 39  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 24  1  1  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 13 40  1  6  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 23  1  0  0  0  0
 17 25  1  0  0  0  0
 17 46  1  6  0  0  0
 19 26  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 28  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 31  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 34  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 34 35  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 35 36  1  0  0  0  0
 35 76  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  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
 38 81  1  0  0  0  0
 38 82  1  0  0  0  0
 38 83  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441818

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1090

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAAgBEBYAAQAAQAAFoAAJAAPK7PTPgAAAAAAAAACAAAYAACAAAYAADAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,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>)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2<I>R</I>)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-2,7,8,10,12,15,16,17-octahydro-1<I>H</I>-cyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_NAME>
(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl]-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,8S,9R,10R,13R,14S,16R,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-6-methyl-2,5,6-tris(oxidanyl)-3-oxidanylidene-heptan-2-yl]-2,16-bis(oxidanyl)-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H46O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,16-20,23,31-33,37-38H,10-14H2,1-8H3/t16-,17+,18-,19+,20?,23+,27+,28-,29+,30+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ABNDMUIXCBUBLO-REQJDAJISA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
534.31926842

> <PUBCHEM_MOLECULAR_FORMULA>
C30H46O8

> <PUBCHEM_MOLECULAR_WEIGHT>
534.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2CC(C1=O)O)C)C)C(C)(C(=O)CC(C(C)(C)O)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@@H](C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)CC(C(C)(C)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
152

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
534.31926842

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
16

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  1  6
10  21  5
11  39  5
12  24  5
13  40  6
17  46  6
22  3  5
35  76  3
28  4  5
9  20  6

$$$$
