4-Dehydrowithaferin A

(1S,2R,7S,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-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-ene-3,6-dione

Also Known As: 4-Dehydrowithaferin A|4-oxo Withaferin A|4-DWA|KST-1A8285|4-oxo Withaferin A, 4-Dehydrowithaferin A|(1S,2R,7S,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-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-ene-3,6-dione|Ergosta-2,24-dien-26-oic acid, 5,6-epoxy-22,27-dihydroxy-1,4-dioxo-, delta-lactone, (5beta,6beta,22R)-|(5|A,6|A,22r)-27-hydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,4,26-trione|27-Hydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,4,26-trione|(4aS,5aR,6aS,6bS,9R,9aS,11aS,11bR)-9-((S)-1-((R)-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]oxirene-1,4-dione|(22R)-27-Hydroxy-5beta,6beta-5,6:22,26-diepoxyergosta-2,24-diene-1,4,26-trione|(1S,2R,7S,9R,11S,12S,15R,16S)-15-((1S)-1-((2R)-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-ene-3,6-dione|N/A

Molecular Formula	C28H36O6
Molecular Weight	468.2512 g/mol
LogP	4.2
Topological Polar Surface Area	93.2 Ų
Hydrogen Bond Donors	1
Hydrogen Bond Acceptors	6
Rotatable Bonds	3
Exact Mass	468.2512
Monoisotopic Mass	468.2512
Heavy Atoms	34
Complexity	1040.0

Chemical Identifiers

CAS Number	79869-74-2
SMILES	CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=CC6=O)C)O5)C)CO
InChIKey	XGPALHIQWWGRFB-TTWUVOALSA-N