chempirical

Carbenoxolone

C34H50O7CAS 5697-56-3570.77 g/mol

Open in Covalent MOL file
OOOOHOOOH
AlkeneCarboxylic acidEsterKetone

Properties

Molecular formula
C34H50O7
Molar mass
570.77 g/mol
Exact mass
570.3557 Da
Melting point
292.5 °C
logP
6.83Crippen estimate
Polar surface area
118.0 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
5
Stereocentres
S, S, R, R, S, S, S, R, Rin SMILES atom order

Identifiers

CAS number
5697-56-3
SMILES
CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey
OBZHEBDUNPOCJG-WBXJDKIVSA-N
InChI
InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1

Weigh it out

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

Names and synonyms

9 names
  • Olean-12-en-29-oic acid, 3-(3-carboxy-1-oxopropoxy)-11-oxo-, (3β,20β)-
  • Olean-12-en-30-oic acid, 3β-hydroxy-11-oxo-, hydrogen succinate
  • Olean-12-en-30-oic acid, 3β-hydroxy-11-oxo-, succinate
  • (3β,20β)-3-(3-Carboxy-1-oxopropoxy)-11-oxoolean-12-en-29-oic acid
  • Biogastrone
  • 3β-Hydroxy-11-oxoolean-12-en-30-oic acid hydrogen succinate
  • 3-O-(β-Carboxypropionyl)-11-oxo-18β-olean-12-en-30-oic acid
  • Glycyrrhetinic acid hydrogen succinate
  • Glycyrrhetinic acid succinate

Work with Carbenoxolone

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

18α-Glycyrrhetinic acid1449-05-471 % similar Glycyrrhetinic acid471-53-471 % similar Carbenoxolone sodium7421-40-169 % similar Glycyrrhizic acid1405-86-364 % similar Ammonium glycyrrhizinate1407-03-062 % similar Ammonium glycyrrhizinate53956-04-062 % similar Dipotassium glycyrrhizinate68797-35-360 % similar Disodium glycyrrhizinate71277-79-760 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook