131676085
  -OEChem-04292400212D

 83 86  0     1  0  0  0  0  0999 V2000
    6.5271    1.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4149   -2.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500   -1.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9856    0.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5890    0.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2318    1.8189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.4831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.5169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -1.0238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7430   -2.0654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -1.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    0.7878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5431   -2.0584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6451   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109   -3.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109   -3.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    2.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    2.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6610    3.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2748    1.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9427    0.6621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6320   -0.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7728   -3.1751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030   -4.0212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490   -3.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752   -3.7913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4436    2.8967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5207    2.0686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 35  1  0  0  0  0
 18  2  1  1  0  0  0
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 11 26  1  6  0  0  0
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 39 40  1  6  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
131676085

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1320

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAEDAAAAAGgAACAAADxSggAICCAAABgCIAqDSCAIAAAAgAAAACAFAAEgAFBIAAQQCUAAEwAAIEQOL7vzvgAAAAAAAAAAAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z,2R)-6-[(5R,7S,10S,12S,13R,14R,17R)-12-acetoxy-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxo-hept-5-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z,2R)-6-[(5R,7S,10S,12S,13R,14R,17R)-12-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxo-5-heptenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>,2<I>R</I>)-6-[(5<I>R</I>,7<I>S</I>,10<I>S</I>,12<I>S</I>,13<I>R</I>,14<I>R</I>,17<I>R</I>)-12-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoic acid

> <PUBCHEM_IUPAC_NAME>
(Z,2R)-6-[(5R,7S,10S,12S,13R,14R,17R)-12-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z,2R)-6-[(5R,7S,10S,12S,13R,14R,17R)-12-acetyloxy-4,4,10,13,14-pentamethyl-7-oxidanyl-3,11,15-tris(oxidanylidene)-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxidanylidene-hept-5-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z,2R)-6-[(5R,7S,10S,12S,13R,14R,17R)-12-acetoxy-7-hydroxy-3,11,15-triketo-4,4,10,13,14-pentamethyl-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-4-keto-2-methyl-hept-5-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H42O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h11,16,19-21,27,35H,9-10,12-14H2,1-8H3,(H,39,40)/b15-11-/t16-,19-,20+,21+,27-,30+,31+,32+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DKZXEHHGZYVJLI-FGIXBOCVSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
570.28288291

> <PUBCHEM_MOLECULAR_FORMULA>
C32H42O9

> <PUBCHEM_MOLECULAR_WEIGHT>
570.7

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

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

> <PUBCHEM_CACTVS_TPSA>
152

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
570.28288291

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
17  1  5
10  25  5
11  26  6
12  27  5
13  42  6
16  30  5
18  2  5
39  40  6

$$$$
