chempirical

Obeticholic acid

C26H44O4CAS 459789-99-2420.63 g/mol

Open in Covalent MOL file
HOOOHHO
AlcoholCarboxylic 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 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
5
Stereocentres
R, R, S, S, R, R, R, S, S, R, Sin SMILES atom order

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

PubChem CAS Common Chemistry NIST WebBook