Withaferin A

C28H38O6CAS 5119-48-2470.61 g/mol

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Properties

Molecular formula
C28H38O6
Molar mass
470.61 g/mol
Exact mass
470.2668 Da
Melting point
230–232 °C
logP
3.35Crippen estimate
Polar surface area
96.4 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
3
Stereocentres
R, S, R, S, S, R, R, S, R, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
5119-48-2
SMILES
CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
InChIKey
DBRXOUCRJQVYJQ-CKNDUULBSA-N
InChI
InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1

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Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • Ergosta-2,24-dien-26-oic acid, 5,6-epoxy-4,22,27-trihydroxy-1-oxo-, δ-lactone, (4β,5β,6β,22R)-
  • 5β-Ergosta-2,24-dien-26-oic acid, 5,6β-epoxy-4β,22,27-trihydroxy-1-oxo-, δ-lactone, (20S,22R)-
  • 5,6-Epoxy-5H-cyclopenta[a]phenanthrene, ergosta-2,24-dien-26-oic acid deriv.
  • Withaferine
  • Withaferine A
  • NSC 101088
  • NSC 273757

Work with Withaferin A

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Same formula

Ingenol-5,20-acetonide-3-O-angelate87980-68-5

Elsewhere

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