chempirical

Acetyl-11-keto-β-boswellic acid

C32H48O5CAS 67416-61-9512.73 g/mol

Open in Covalent MOL file
OOOOOH
AlkeneCarboxylic acidEsterKetone

Properties

Molecular formula
C32H48O5
Molar mass
512.73 g/mol
Exact mass
512.3502 Da
Melting point
262–265 °C (decomposes)
logP
6.84Crippen estimate
Polar surface area
80.7 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2
Stereocentres
R, S, R, R, R, R, S, R, R, S, Rin SMILES atom order

Identifiers

CAS number
67416-61-9
SMILES
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O
InChIKey
HMMGKOVEOFBCAU-BCDBGHSCSA-N
InChI
InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,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

10 names
  • Urs-12-en-23-oic acid, 3-(acetyloxy)-11-oxo-, (3α,4β)-
  • (3α,4β)-3-(Acetyloxy)-11-oxours-12-en-23-oic acid
  • Acetyl-11-oxo-β-boswellic acid
  • AKBA
  • 3-Acetyl-11-keto-β-boswellic acid
  • 11-Keto-β-boswellic acid acetate
  • 3α-Acetyl-11-keto-β-boswellic acid
  • 3-O-Acetyl-11-keto-β-boswellic acid
  • 3α-Acetoxy-11-oxo-12-ursen-24-oic acid
  • Acetylketo-β-boswellic acid

Work with Acetyl-11-keto-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-β-boswellic acid5968-70-780 % similar 11-Keto-β-boswellic acid17019-92-077 % similar Beta-boswellic acid631-69-660 % similar 3-O-Acetylursolic acid7372-30-756 % similar Carbenoxolone5697-56-348 % similar 18α-Glycyrrhetinic acid1449-05-448 % similar Glycyrrhetinic acid471-53-448 % similar Amyrin638-95-946 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook