chempirical

Withaferin A

C28H38O6CAS 5119-48-2470.61 g/mol

Open in Covalent MOL file
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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

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

Weigh it out

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

Elsewhere

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