Bufalone

5-[(5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

Also Known As: Bufalone|Bufalon|3-keto-bufalin|Acetylmarinobufagin|3-Oxo-bufalin|HY-N13080|TN8130|A-bufa-20,22-dienolide, 14-hydroxy-3-oxo-|5beta-Bufa-20,22-dienolide, 14-hydroxy-3-oxo-|14-Hydroxy-3-oxo-5beta-bufa-20,22-dienolide|3-Oxo-14-hydroxy-5beta-bufa-20,22-dienolide|5.beta.-Bufa-20,22-dienolide, 14-hydroxy-3-oxo-|Bufa-20,22-dienolide, 14-hydroxy-3-oxo-, (5beta)-|Bufa-20,22-dienolide, 14-hydroxy-3-oxo-, (5.beta.)-|Bufa-20,22-dienolide, 14-hydroxy-3-oxo-, (5beta)- (9CI)|5-((5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2H-pyran-2-one|5-[(1R,3aS,3bR,5aR,9aS,9bS,11aR)-3a-hydroxy-9a,11a-dimethyl-7-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2H-pyran-2-one|5-[(5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one|5-[(5R,8R,9S,10S,13R,14S,17R)-14-Hydroxy-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-pyran-2-one|N/A

Molecular Formula	C24H32O4
Molecular Weight	384.23007 g/mol
LogP	4.45
Topological Polar Surface Area	67.51 Ų
Hydrogen Bond Donors	1
Hydrogen Bond Acceptors	4
Rotatable Bonds	1
Exact Mass	384.23007
Heavy Atoms	28
Complexity	837.9

Chemical Identifiers

CAS Number	4029-65-6
SMILES	C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C