Withaferin A

6-hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

Also Known As: Withaferin A|Withaferine A|LSM-6721|6-Hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one|NSC 101088; NSC-101088; NSC101088; NSC 273757; NSC-273757; NSC273757|4-Hydroxy-9-(1-[5-(hydroxymethyl)-4-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl)-9a,11b-dimethyl-5a,6,6a,6b,7,8,9,9a,10,11,11a,11b-dodecahydrocyclopenta[1,2]phenanthro[8a,9-b]oxiren-1(4H)-one #|5.beta.-Ergosta-2,24-dien-26-oic acid, 5,6.beta.-epoxy-4.beta.,22,27-trihydroxy-1-oxo-, .delta.-lactone, (20S,22R)-|Ergosta-2,24-dien-26-oic acid, 5,6-epoxy-4,22,27-trihydroxy-1-oxo-, .delta.-lactone, (4.beta.,5.beta.,6.beta.,22R)-

Molecular Formula	C28H38O6
Molecular Weight	470.26685 g/mol
LogP	3.8
Topological Polar Surface Area	96.4 Ų
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	6
Rotatable Bonds	3
Exact Mass	470.26685
Monoisotopic Mass	470.26685
Heavy Atoms	34
Complexity	999.0

Chemical Identifiers

CAS Number	5119-48-2
SMILES	CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)CO
InChIKey	DBRXOUCRJQVYJQ-UHFFFAOYSA-N