282304
  -OEChem-04292400202D

 73 77  0     1  0  0  0  0  0999 V2000
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   11.6712    1.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3140    3.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  1  0  0  0  0
  1 64  1  0  0  0  0
  2 19  1  0  0  0  0
  2 30  1  0  0  0  0
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 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
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 20 50  1  0  0  0  0
 21 25  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
282304

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
984

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGDAAAAAGgAACAAAD1SggAICCAAABgCIAiDSCAAACAAgIAAICAAAAEgIBAIAIQACUAAFwAAIoYPAwPAPgAAAAAAAAADAAAYAADAAAYQADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[16-acetoxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxo-3-pyranyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[16-acetyloxy-10,13-dimethyl-14-oxidanyl-17-(6-oxidanylidenepyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [16-acetoxy-14-hydroxy-17-(6-ketopyran-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H38O7/c1-16(29)34-20-9-11-26(3)19(13-20)6-7-22-21(26)10-12-27(4)25(18-5-8-24(31)33-15-18)23(35-17(2)30)14-28(22,27)32/h5,8,15,19-23,25,32H,6-7,9-14H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
NHHVQEFHQTULER-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.1

> <PUBCHEM_EXACT_MASS>
486.26175355

> <PUBCHEM_MOLECULAR_FORMULA>
C28H38O7

> <PUBCHEM_MOLECULAR_WEIGHT>
486.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1CCC2(C(C1)CCC3C2CCC4(C3(CC(C4C5=COC(=O)C=C5)OC(=O)C)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1CCC2(C(C1)CCC3C2CCC4(C3(CC(C4C5=COC(=O)C=C5)OC(=O)C)O)C)C

> <PUBCHEM_CACTVS_TPSA>
99.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.26175355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
9

> <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>
8  1  3
10  14  3
11  22  3
12  24  3
13  20  3
16  27  3
19  2  3
27  28  8
27  29  8
28  31  8
26  3  3
31  33  8
4  29  8
4  33  8
9  18  3

$$$$
