chempirical

3-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

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

9 names
  • 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 3-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-β-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