chempirical

Quillaic acid

C30H46O5CAS 631-01-6486.69 g/mol

Open in Covalent MOL file
OHOHOOHO
AlcoholAldehydeAlkeneCarboxylic acid

Properties

Molecular formula
C30H46O5
Molar mass
486.69 g/mol
Exact mass
486.3345 Da
Melting point
294 °C
logP
5.38Crippen estimate
Polar surface area
94.8 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
2
Stereocentres
R, R, S, R, R, S, S, R, R, Sin SMILES atom order

Identifiers

CAS number
631-01-6
SMILES
CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey
MQUFAARYGOUYEV-UAWZMHPWSA-N
InChI
InChI=1S/C30H46O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1

Weigh it out

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

Names and synonyms

4 names
  • Olean-12-en-28-oic acid, 3,16-dihydroxy-23-oxo-, (3β,4α,16α)-
  • Olean-12-en-28-oic acid, 3β,16α-dihydroxy-23-oxo-
  • (3β,4α,16α)-3,16-Dihydroxy-23-oxoolean-12-en-28-oic acid
  • Quillaja sapogenin

Work with Quillaic acid

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

Echinocystic acid510-30-579 % similar Alpha-boswellic acid471-66-961 % similar Oleanolic acid508-02-161 % similar Eclalbasaponin ii78285-90-261 % similar Hederagenin465-99-660 % similar β-Amyrin559-70-654 % similar (+)-Erythrodiol545-48-251 % similar Methyl oleanolate1724-17-051 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook