chempirical

O-Acetylursolic acid

C32H50O4CAS 7372-30-7498.75 g/mol

Open in Covalent MOL file
OOOOH
AlkeneCarboxylic acidEster

Properties

Molecular formula
C32H50O4
Molar mass
498.75 g/mol
Exact mass
498.3709 Da
Melting point
279–280 °C
logP
7.66Crippen estimate
Polar surface area
63.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2
Stereocentres
S, R, R, S, S, R, S, S, R, 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
7372-30-7
SMILES
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey
PHFUCJXOLZAQNH-OTMOLZNZSA-N
InChI
InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23+,24-,25+,26+,29+,30-,31-,32+/m1/s1

Weigh it out

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

Names and synonyms

10 names
  • 3-O-Acetylursolic acid
  • Urs-12-en-28-oic acid, 3-(acetyloxy)-, (3β)-
  • Urs-12-en-28-oic acid, 3β-hydroxy-, acetate
  • (3β)-3-(Acetyloxy)urs-12-en-28-oic acid
  • Ursolic acid acetate
  • Acetylursolic acid
  • Ursolic acetate
  • Ursolic acid 3-O-acetate
  • Ursolic acid 3-acetate
  • 3-Acetylursolic acid

Work with O-Acetylursolic 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

Ursolic acid77-52-175 % similar Corosolic acid4547-24-468 % similar Ursonic acid6246-46-466 % similar Asiatic acid464-92-661 % similar Acetyl-11-keto-beta-boswellic acid67416-61-956 % similar Beta-Boswellic acid631-69-656 % similar Madecassic acid18449-41-756 % similar Amyrin638-95-955 % similar

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

Same formula

Oleanolic acid acetate4339-72-4 Acetyl-β-boswellic acid5968-70-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook