Ergosta-2,24-dien-26-oic acid, 4,27-bis(acetyloxy)-5,6-epoxy-22-hydroxy-1-oxo-, delta-lactone, (4beta,5beta,6beta,22R)-

HCID 73056

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Basic information

CAS: 22848-79-9
Standard SMILES: CC(=O)OCC1=C(C)C[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OC(C)=O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O
InChIKey: KKWMXUXYPBDQQX-GCFZBUCOSA-N
Molecular formula: C32H42O8
Average molar mass: 554.7 g/mol
Monoisotopic mass: 554.28796829

Names & identifiers

Preferred name: Ergosta-2,24-dien-26-oic acid, 4,27-bis(acetyloxy)-5,6-epoxy-22-hydroxy-1-oxo-, delta-lactone, (4beta,5beta,6beta,22R)-
IUPAC: [(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

Names & synonyms

Withaferin A diacetateWITHAFERIN-A DIACETATE22848-79-9NSC328416NSC 328416Ergosta-2,24-dien-26-oic acid, 4,27-bis(acetyloxy)-5,6-epoxy-22-hydroxy-1-oxo-, delta-lactone, (4beta,5beta,6beta,22R)-[(2S)-2-[(1S)-1-(acetoxy-dimethyl-oxo-[?]yl)ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetateCyclopenta[1,2]phenanthro[8a,9-b]oxiren-1(4H)-one, 4-(acetyloxy)-9-[(1S)-1-[(2S)-5-[(acetyloxy)methyl]-3,6-dihydro-4-methyl-6-oxo-2H-pyran-2-yl]ethyl]-5a,6,6a,6b,7,8,9,9a,10,11,11a,11b-dodecahydro-9a,11b-dimethyl-, (4S,4aS,5aR,6aS,6bS,9R,9aS,11aS,11bR...

Database identifiers

CAS: 22848-79-9
PubChem CID: 73056

Properties

Computed structural properties

XLogP: 4.4
Topological polar surface area: 109 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 7
Heavy atoms: 40
Formal charge: 0
Complexity: 1,220

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