18α-Glycyrrhetinic acid

C₃₀H₄₆O₄CAS 1449-05-4470.69 g/mol

Open in Covalent MOL file

Alcohol Alkene Carboxylic acid Ketone

Properties

Molecular formula: C₃₀H₄₆O₄
Molar mass: 470.69 g/mol
Exact mass: 470.3396 Da
Melting point: 296 °C
logP: 6.41Crippen estimate
Polar surface area: 74.6 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 1
Stereocentres: S, S, R, S, S, S, S, R, Rin SMILES atom order

Identifiers

CAS number

1449-05-4

SMILES

CC1(C)[C@@H](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

MPDGHEJMBKOTSU-PMTKVOBESA-N

InChI

InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21+,22+,23-,26-,27+,28+,29-,30-/m1/s1

Weigh it out

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

Names and synonyms

8 names

Olean-12-en-29-oic acid, 3-hydroxy-11-oxo-, (3β,18α,20β)-
18α-Olean-12-en-30-oic acid, 3β-hydroxy-11-oxo-
(3β,18α,20β)-3-Hydroxy-11-oxoolean-12-en-29-oic acid
18α-Glycyrrhetic acid
18-Isoglycyrrhetinic acid
β-Glycyrrhetinic acid
STX 353
NSC 35350

Work with 18α-Glycyrrhetinic 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

Carbenoxolone5697-56-371 % similar Stearyl glycyrrhetinate13832-70-769 % similar Glycyrrhizic acid1405-86-365 % similar Ammonium glycyrrhizinate1407-03-063 % similar Ammonium glycyrrhizinate53956-04-063 % similar Dipotassium glycyrrhizinate68797-35-361 % similar Disodium glycyrrhizinate71277-79-761 % similar Sodium glycyrrhizinate56649-78-659 % similar

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

Same formula

11-Keto-β-boswellic acid17019-92-0 Glycyrrhetinic acid471-53-4

Elsewhere

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