Acetyl-β-boswellic acid

C₃₂H₅₀O₄CAS 5968-70-7498.75 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid Ester

Properties

Molecular formula: C₃₂H₅₀O₄
Molar mass: 498.75 g/mol
Exact mass: 498.3709 Da
Melting point: 271 °C
logP: 7.66Crippen estimate
Polar surface area: 63.6 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2
Stereocentres: R, R, R, R, R, R, S, R, R, S, Rin SMILES atom order

Identifiers

CAS number

5968-70-7

SMILES

CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O

InChIKey

YJBVHJIKNLBFDX-MQURJEHKSA-N

InChI

InChI=1S/C32H50O4/c1-19-11-14-28(4)17-18-30(6)22(26(28)20(19)2)9-10-23-29(5)15-13-25(36-21(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23-,24-,25-,26+,28-,29-,30-,31-,32-/m1/s1

Weigh it out

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

Names and synonyms

8 names

Urs-12-en-23-oic acid, 3-(acetyloxy)-, (3α,4β)-
Urs-12-en-24-oic acid, 3α-hydroxy-, acetate
(3α,4β)-3-(Acetyloxy)urs-12-en-23-oic acid
β-Boswellic acid acetate
3α-Acetoxyurs-12-en-24-oic acid
3-Acetyl-β-boswellic acid
3α-Acetyl-β-boswellic acid
3-O-Acetyl-β-boswellic acid

Work with Acetyl-β-boswellic 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

Acetyl-11-keto-β-boswellic acid67416-61-980 % similar Beta-boswellic acid631-69-677 % similar Amyrin638-95-961 % similar 11-Keto-β-boswellic acid17019-92-060 % similar Ursolic acid77-52-157 % similar Roburic acid6812-81-356 % similar Ursonic acid6246-46-454 % similar Alpha-boswellic acid471-66-952 % similar

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

Same formula

Oleanolic acid acetate4339-72-4 3-O-Acetylursolic acid7372-30-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook