chempirical

Ponasterone A

C27H44O6CAS 13408-56-5464.64 g/mol

Open in Covalent MOL file
HOOHHOOOHOH
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

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

Weigh it out

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 18α-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