chempirical

Soyasapogenol B

C30H50O3CAS 595-15-3458.73 g/mol

Open in Covalent MOL file
HOOHOH
AlcoholAlkene

Properties

Molecular formula
C30H50O3
Molar mass
458.73 g/mol
Exact mass
458.3760 Da
Melting point
259–260 °C
logP
6.11Crippen estimate
Polar surface area
60.7 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
1
Stereocentres
R, R, S, R, R, S, S, R, R, Sin SMILES atom order

Identifiers

CAS number
595-15-3
SMILES
CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey
YOQAQNKGFOLRGT-UXXABWCISA-N
InChI
InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,26+,27-,28+,29+,30+/m0/s1

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Names and synonyms

7 names
  • Olean-12-ene-3,22,23-triol, (3β,4β,22β)-
  • Olean-12-ene-3β,22β,24-triol
  • (3β,4β,22β)-Olean-12-ene-3,22,23-triol
  • 3β,22β,24-Trihydroxyolean-12-ene
  • Soyasapogenin B
  • Olean-12-en-3β,22β,24-triol
  • Soyasapogenol I

Work with Soyasapogenol B

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

Hederagenin465-99-671 % similar (+)-Erythrodiol545-48-266 % similar β-Amyrin559-70-663 % similar Alpha-boswellic acid471-66-959 % similar Soyasaponin ba114590-20-457 % similar Oleanolic acid508-02-156 % similar Methyl oleanolate1724-17-054 % similar Arjunolic acid465-00-954 % similar

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

Elsewhere

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