636374
  -OEChem-12090803242D

 73 76  0     1  0  0  0  0  0999 V2000
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M  END
> <PUBCHEM_COMPOUND_CID>
636374

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1030

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAEAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGDIAAAAGgIACAAAD1eggEICCAAABgCIAqDSCAIAAAAgAAAICAFAAkgAEBIBAQQCQAAFgAAIAYPIzPDPgAAAAAAAAADIAAZAADIAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
propanoic acid [(7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[1-oxo-2-(1-oxopropoxy)ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME>
[(7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyethanoyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propionic acid [(7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-11-hydroxy-3-keto-10,13,16-trimethyl-17-(2-propionyloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_NIST_INCHI>
InChI=1/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20+,24-,25+,26+,27+,28+/m1/s1

> <PUBCHEM_CACTVS_XLOGP>
2.7

> <PUBCHEM_EXACT_MASS>
520.222781

> <PUBCHEM_MOLECULAR_FORMULA>
C28H37ClO7

> <PUBCHEM_MOLECULAR_WEIGHT>
521.04218

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3C2C(CC4=CC(=O)C=CC34C)Cl)O)C)C)OC(=O)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2[C@@H](CC4=CC(=O)C=C[C@]34C)Cl)O)C)C)OC(=O)CC

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
520.222781

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
6

> <PUBCHEM_BONDANNOTATIONS>
19  1  6
10  37  6
11  38  5
12  39  6
16  24  6
18  25  5
13  2  6
17  3  5
9  20  5

$$$$