Obeticholic acid

C₂₆H₄₄O₄CAS 459789-99-2420.63 g/mol

Open in Covalent MOL file

Alcohol Carboxylic acid

Properties

Molecular formula: C₂₆H₄₄O₄
Molar mass: 420.63 g/mol
Exact mass: 420.3240 Da
Melting point: 108–110 °C
logP: 5.11Crippen estimate
Polar surface area: 77.8 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 5
Stereocentres: R, R, S, S, R, R, R, S, S, R, Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation40% of notifiers
H319 Causes serious eye irritation40% of notifiers
H335 May cause respiratory irritation20% of notifiers
H361 Suspected of damaging fertility or the unborn child20% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure60% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

459789-99-2

SMILES

CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12

InChIKey

ZXERDUOLZKYMJM-ZWECCWDJSA-N

InChI

InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1

Weigh it out

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

Names and synonyms

8 names

Cholan-24-oic acid, 6-ethyl-3,7-dihydroxy-, (3α,5β,6α,7α)-
(3α,5β,6α,7α)-6-Ethyl-3,7-dihydroxycholan-24-oic acid
6-Ethylchenodeoxycholic acid
3α,7β-Dihydroxy-6α-ethyl-5β-cholan-24-oic acid
INT 747
6α-Ethylchenodeoxycholic acid
6-ECDCA
Ocaliva

Work with Obeticholic 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

Ursodeoxycholic acid128-13-269 % similar Chenodeoxycholic acid474-25-969 % similar Hyodeoxycholic acid83-49-867 % similar Lithocholic acid434-13-964 % similar 7-Ketolithocholic acid4651-67-659 % similar Deoxycholic acid83-44-356 % similar Glycochenodeoxycholic acid640-79-956 % similar Glycoursodeoxycholic acid64480-66-656 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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