Withaperuvin

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

Also Known As: WITHAPERUVIN|NCI60_002929|(2R)-2-[(1S)-1-hydroxy-1-[(4S,5S,6S,8R,9S,10R,13S,14R,17S)-4,5,6,14,17-pentahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one|(2R)-2-[(1S)-1-hydroxy-1-[(4S,5S,6S,8R,9S,10R,13S,14R,17S)-4|(17S,22R)-4beta,5,6alpha,14,17,20,22-Heptahydroxy-1-oxo-5beta-ergosta-2,24-dien-26-oic acid 26,22-lactone|(22R)-4beta,5,6alpha,14,17,20-Hexahydroxy-5beta,17alpha-22,26-epoxyergosta-2,24-diene-1,26-dione|(2R)-2-((1S)-1-hydroxy-1-((4S,5S,6S,8R,9S,10R,13S,14R,17S)-4,5,6,14,17-pentahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta(a)phenanthren-17-yl)ethyl)-4,5-dimethyl-2,3-dihydropyran-6-one|(6R)-6-[(1S)-1-[(1S,3aR,3bR,5S,5aS,6S,9aR,9bS,11aS)-1,3a,5,5a,6-pentahydroxy-9a,11a-dimethyl-9-oxo-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-1-hydroxyethyl]-3,4-dimethyl-5,6-dihydro-2H-pyran-2-one|17S,20S,22R-4beta,5beta,6alpha,14alpha,17beta,20alpha-hexahydroxy-1-oxo-ergosta-2,24-dienolide

Molecular Formula	C28H40O9
Molecular Weight	520.2672 g/mol
LogP	-0.4
Topological Polar Surface Area	165.0 Ų
Hydrogen Bond Donors	6
Hydrogen Bond Acceptors	9
Rotatable Bonds	2
Exact Mass	520.2672
Monoisotopic Mass	520.2672
Heavy Atoms	37
Complexity	1110.0

Chemical Identifiers

CAS Number	78285-97-9
SMILES	CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@]5([C@@]4(C(=O)C=C[C@@H]5O)C)O)O)C)O)O)O)C
InChIKey	XLUKITCTLVOOAW-VQDSAXESSA-N