6712564
  -OEChem-04192408082D

 73 76  0     1  0  0  0  0  0999 V2000
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  2 23  2  0  0  0  0
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 17 42  1  0  0  0  0
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 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 31  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  1  0  0  0  0
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 26 52  1  0  0  0  0
 28 53  1  0  0  0  0
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 30 61  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
6712564

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1060

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAEDAAAAAGgAAAAAADxSggAICCAAABACIAqjSiAAAAAAgAAAACAEAAAgAABYIAQACAAAEoAAIAAOLzvDvgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (3S,5R,8S,9R,10S,13R,14R)-3-acetoxy-10-formyl-4,4,8,12,13,16-hexamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,5R,8S,9R,10S,13R,14R)-3-acetyloxy-10-formyl-4,4,8,12,13,16-hexamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (3<I>S</I>,5<I>R</I>,8<I>S</I>,9<I>R</I>,10<I>S</I>,13<I>R</I>,14<I>R</I>)-3-acetyloxy-10-formyl-4,4,8,12,13,16-hexamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1<I>H</I>-cyclopenta[a]phenanthrene-14-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (3S,5R,8S,9R,10S,13R,14R)-3-acetyloxy-10-formyl-4,4,8,12,13,16-hexamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (3S,5R,8S,9R,10S,13R,14R)-3-acetyloxy-10-methanoyl-4,4,8,12,13,16-hexamethyl-15,17-bis(oxidanylidene)-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,5R,8S,9R,10S,13R,14R)-3-acetoxy-10-formyl-15,17-diketo-4,4,8,12,13,16-hexamethyl-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H38O7/c1-15-13-19-25(6,28(23(33)34-8)22(32)16(2)21(31)26(15,28)7)11-9-18-24(4,5)20(35-17(3)30)10-12-27(18,19)14-29/h13-14,16,18-20H,9-12H2,1-8H3/t16?,18-,19-,20+,25+,26+,27+,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GRBXNADBNJGZRK-GJEDHNSHSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
486.26175355

> <PUBCHEM_MOLECULAR_FORMULA>
C28H38O7

> <PUBCHEM_MOLECULAR_WEIGHT>
486.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(=O)C2(C(=CC3C(C2(C1=O)C(=O)OC)(CCC4C3(CCC(C4(C)C)OC(=O)C)C=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(=O)[C@@]2(C(=C[C@@H]3[C@@]([C@@]2(C1=O)C(=O)OC)(CC[C@H]4[C@]3(CC[C@@H](C4(C)C)OC(=O)C)C=O)C)C)C

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.26175355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
19  1  5
10  36  5
11  37  5
12  27  6
14  28  6
25  32  3
8  20  6
9  26  6

$$$$