Ponasterone A

C27H44O6CAS 13408-56-5464.64 g/mol

Open in Covalent MOL file
HOHOOHOOHOH
AlcoholAlkeneKetone

Properties

Molecular formula
C27H44O6
Molar mass
464.64 g/mol
Exact mass
464.3138 Da
Melting point
259–260 °C (decomposes)
logP
2.74Crippen estimate
Polar surface area
118.2 Ų
H-bond donors / acceptors
5 / 6
Rotatable bonds
5
Stereocentres
R, R, S, S, R, R, S, R, R, Rin 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
13408-56-5
SMILES
CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey
PJYYBCXMCWDUAZ-JJJZTNILSA-N
InChI
InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1

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

Names and synonyms

4 names
  • Cholest-7-en-6-one, 2,3,14,20,22-pentahydroxy-, (2β,3β,5β,22R)-
  • 5β-Cholest-7-en-6-one, 2β,3β,14,20,22-pentahydroxy-, (22R)-
  • (2β,3β,5β,22R)-2,3,14,20,22-Pentahydroxycholest-7-en-6-one
  • 25-Deoxyecdysterone

Work with Ponasterone 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

Similar compounds

20-Hydroxyecdysone5289-74-783 % similar Cyasterone17086-76-971 % similar Turkesterone41451-87-067 % similar Euscaphic acid53155-25-233 % similar 18Alpha-glycyrrhetinic acid1449-05-433 % similar Glycyrrhetinic acid471-53-433 % similar Rotundic acid20137-37-530 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ecdysone3604-87-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook