chempirical

Cyasterone

C29H44O8CAS 17086-76-9520.66 g/mol

Open in Covalent MOL file
OOHOOHHOOOHOH
AlcoholAlkeneEsterKetoneLactone

Properties

Molecular formula
C29H44O8
Molar mass
520.66 g/mol
Exact mass
520.3036 Da
Melting point
164–166 °C
logP
1.89Crippen estimate
Polar surface area
144.5 Ų
H-bond donors / acceptors
5 / 8
Rotatable bonds
4
Stereocentres
S, R, S, R, R, S, S, R, R, S, R, R, Rin SMILES atom order

Identifiers

CAS number
17086-76-9
SMILES
C[C@@H]1C(=O)O[C@H](C)[C@H]1C[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
NEFYSBQJYCICOG-YSEUJXISSA-N
InChI
InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1

Weigh it out

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

Names and synonyms

3 names
  • Stigmast-7-en-26-oic acid, 2,3,14,20,22,28-hexahydroxy-6-oxo-, γ-lactone, (2β,3β,5β,22R,24S,25S,28R)-
  • 5β-Stigmast-7-en-26-oic acid, 2β,3β,14,20,22,28-hexahydroxy-6-oxo-, γ-lactone, (22R,24S,25S,28R)-
  • Cyasteron

Work with Cyasterone

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

Ponasterone A13408-56-571 % similar 20-Hydroxyecdysone5289-74-770 % similar Turkesterone41451-87-057 % similar Ecdysone3604-87-353 % similar 18α-Glycyrrhetinic acid1449-05-431 % similar Glycyrrhetinic acid471-53-431 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook