Lithocholic acid

C₂₄H₄₀O₃CAS 434-13-9376.58 g/mol

Open in Covalent MOL file

Alcohol Carboxylic acid

Properties

Molecular formula: C₂₄H₄₀O₃
Molar mass: 376.58 g/mol
Exact mass: 376.2977 Da
Melting point: 184–186 °C
Water solubility: 380 µg/L (25 °C)
logP: 5.51Crippen estimate
Polar surface area: 57.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 4
Stereocentres: R, R, S, R, R, R, S, S, Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation57.1% of notifiers
H319 Causes serious eye irritation57.1% of notifiers
H335 May cause respiratory irritation42.9% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

434-13-9

SMILES

C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

InChIKey

SMEROWZSTRWXGI-HVATVPOCSA-N

InChI

InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1

Weigh it out

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

Names and synonyms

12 names

Cholan-24-oic acid, 3-hydroxy-, (3α,5β)-
5β-Cholan-24-oic acid, 3α-hydroxy-
5β-Cholanic acid, 3α-hydroxy-
(3α,5β)-3-Hydroxycholan-24-oic acid
3α-Hydroxycholanic acid
3α-Hydroxy-5β-cholanic acid
3α-Hydroxy-5β-cholanoic acid
3α-Hydroxy-5β-cholan-24-oate
3-Hydroxycholan-24-oic acid
17β-(1-Methyl-3-carboxypropyl)etiocholan-3α-ol
3α-Hydroxy-5β-cholan-24-oic acid
NSC 683770

Work with Lithocholic 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

Deoxycholic acid83-44-378 % similar Ursodeoxycholic acid128-13-275 % similar Chenodeoxycholic acid474-25-975 % similar Hyodeoxycholic acid83-49-874 % similar 7-Ketolithocholic acid4651-67-673 % similar Cholestanol80-97-766 % similar Obeticholic acid459789-99-264 % similar 23-Nordeoxycholic acid53608-86-964 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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