Quillaic acid

C30H46O5CAS 631-01-6486.69 g/mol

Open in Covalent MOL file
OOHOHOHO
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

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
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

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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 Beta-amyrin559-70-654 % similar Gypsogenin-3-O-glucuronide96553-02-553 % similar Oleanonic acid17990-42-052 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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