Withaferin A diacetate

[(2S)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S)-6-acetyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate

CAS: 22848-79-9

Molecular Formula	`C32H42O8`
Molecular Weight	554.7 g/mol
LogP	4.4
Topological Polar Surface Area	109.0 A2
Hydrogen Bond Donors	0
Hydrogen Bond Acceptors	8
Rotatable Bonds	7
Exact Mass	554.28796
Heavy Atoms	40
Complexity	1220.0

Chemical Identifiers

CAS Number	22848-79-9
SMILES	`CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6OC(=O)C)C)O5)C)COC(=O)C`
InChIKey	`KKWMXUXYPBDQQX-GCFZBUCOSA-N`

📖 Product Overview

Withaferin A diacetate (CAS: 22848-79-9) is a chemical compound with molecular formula C32H42O8 and molecular weight 554.7 g/mol. Its IUPAC systematic name is [(2S)-2-[(1S)-1-[(1S,2R,6S,7S,9R,11S,12S,15R,16S)-6-acetyloxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate. LogP 4.4 Topological Polar Surface Area 109.0 A2 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 8 Rotatable Bonds 7 Exact Mass 554.28796 Heavy Atoms 40 Complexity 1220.0 InChI Key: KKWMXUXYPBDQQX-GCFZBUCOSA-N. SMILES: CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6OC(=O)C)C)O5)C)COC(=O)C.

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