Registration Dossier

General information

Inventory

EC number:
201-335-7
EC name:
Dehydrocholic acid
CAS number:
81-23-2

No inventory information available

Reference substance information

IUPAC name:
(4R)-4-[(1R,3aS,3bR,5aS,9aS,9bS,11aR)-9a,11a-dimethyl-4,7,11-trioxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid
Synonyms
Names:
5.beta.-Cholan-24-oic acid, 3,7,12-trioxo-
Cholan-24-oic acid, 3,7,12-trioxo-, (5.beta.)-
Cholan-24-oic acid, 3,7,12-trioxo-, (5ß)-
Identifier:
CAS number
81-23-2
3,7,12-trioxocholan-24-oic acid

CAS information

CAS number:
81-23-2

Molecular and structural information

Molecular formula:
C24H34O5
Molecular weight:
402.524
SMILES notation:
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]4(C)CCC(=O)C[C@H]4CC3=O
InChl:
InChI=1/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)
Structural formula:
Chemical structure