chempirical

Rotundic acid

C30H48O5CAS 20137-37-5488.71 g/mol

Open in Covalent MOL file
OOHOHOHOH
AlcoholAlkeneCarboxylic acid

Properties

Molecular formula
C30H48O5
Molar mass
488.71 g/mol
Exact mass
488.3502 Da
Melting point
272–274 °C (decomposes)
logP
5.18Crippen estimate
Polar surface area
98.0 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
2
Stereocentres
R, S, S, R, R, S, R, R, R, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
20137-37-5
SMILES
C[C@@H]1CC[C@]2(C(=O)O)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]2[C@]1(C)O
InChIKey
YLHQFGOOMKJFLP-LTFXOGOQSA-N
InChI
InChI=1S/C30H48O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-23,31-32,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,22+,23-,25+,26+,27-,28-,29-,30+/m1/s1

Weigh it out

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

Names and synonyms

5 names
  • Urs-12-en-28-oic acid, 3,19,23-trihydroxy-, (3β,4α)-
  • Urs-12-en-28-oic acid, 3β,19,23-trihydroxy-
  • (3β,4α)-3,19,23-Trihydroxyurs-12-en-28-oic acid
  • 3β,19α,23-Trihydroxyurs-12-en-28-oic acid
  • 22-Deoxyilexolic acid A

Work with Rotundic 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

Pedunculoside42719-32-469 % similar Hederagenin465-99-667 % similar Ziyuglycoside II35286-59-063 % similar Ursolic acid77-52-156 % similar Oleanolic acid508-02-154 % similar Soyasapogenol B595-15-353 % similar Alpha-Boswellic acid471-66-950 % similar Beta-Boswellic acid631-69-650 % similar

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

Same formula

Asiatic acid464-92-6 Arjunolic acid465-00-9 Euscaphic acid53155-25-2

Elsewhere

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