11-Keto-β-boswellic acid

C30H46O4CAS 17019-92-0470.69 g/mol

Open in Covalent MOL file
OOHOOH
AlcoholAlkeneCarboxylic acidKetone

Properties

Molecular formula
C30H46O4
Molar mass
470.69 g/mol
Exact mass
470.3396 Da
Melting point
194–195 °C (decomposes)
logP
6.27Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
1
Stereocentres
S, R, R, S, R, S, R, R, R, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
17019-92-0
SMILES
C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12
InChIKey
YIMHGPSYDOGBPI-YZCVQEKWSA-N
InChI
InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)/t17-,18+,21-,22-,23+,24-,26-,27+,28-,29-,30-/m1/s1

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Names and synonyms

6 names
  • Urs-12-en-23-oic acid, 3-hydroxy-11-oxo-, (3α,4β)-
  • Urs-12-en-24-oic acid, 3α-hydroxy-11-oxo-
  • (3α,4β)-3-Hydroxy-11-oxours-12-en-23-oic acid
  • 11-Oxo-β-boswellic acid
  • 11-Keto-β-Boswellic
  • KBA (keto boswellic acid)

Work with 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

Beta-Boswellic acid631-69-678 % similar Acetyl-11-keto-beta-boswellic acid67416-61-977 % similar Acetyl-β-boswellic acid5968-70-760 % similar Amyrin638-95-957 % similar Alpha-Boswellic acid471-66-956 % similar Ursolic acid77-52-154 % similar Roburic acid6812-81-347 % similar Carbenoxolone5697-56-345 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

18Alpha-glycyrrhetinic acid1449-05-4 Glycyrrhetinic acid471-53-4

Elsewhere

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