Oleanolic acid acetate

C32H50O4CAS 4339-72-4498.75 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
264–265 °C
logP
7.80Crippen estimate
Polar surface area
63.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2
Stereocentres
S, R, R, S, S, S, R, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
4339-72-4
SMILES
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey
RIXNFYQZWDGQAE-DFHVBEEKSA-N
InChI
InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23-,24+,25-,29-,30+,31+,32-/m0/s1

Weigh it out

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

Names and synonyms

16 names · show all
  • Olean-12-en-28-oic acid, 3-(acetyloxy)-, (3β)-
  • Olean-12-en-28-oic acid, 3β-hydroxy-, acetate
  • Oleanolic acid, acetyl-
  • (3β)-3-(Acetyloxy)olean-12-en-28-oic acid
  • Acetyloleanolic acid
  • O-Acetyloleanolic acid
  • 3-O-Acetyloleanolic acid
  • 3β-Acetyloleanolic acid
  • Oleanolic acetate
  • 3-Acetyloleanolic acid
  • 3β-Acetoxyolean-12-en-28-oic acid
  • 3-Acetoxyoleanolic acid
  • Oleanolic acid 3-O-acetate
  • Oleanolic acid 3β-acetate
  • 3β-Acetoxyolean-12-en-28-acid
  • Oleanolic acid 3-acetate

Work with Oleanolic acid acetate

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

Oleanolic acid508-02-174 % similar Calenduloside E26020-14-471 % similar Maslinic acid4373-41-568 % similar Oleanonic acid17990-42-066 % similar Hederagenin465-99-665 % similar Methyl oleanolate1724-17-060 % similar Arjunolic acid465-00-960 % similar Hederacolchiside A1106577-39-359 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Acetyl-β-boswellic acid5968-70-7 O-Acetylursolic acid7372-30-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook