Registration Dossier

Reference substances

Reference substances

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General information

Inventory

EC number:
219-542-6
EC name:
3α,7α-dihydroxy-12-oxo-5β-cholan-24-oic acid
CAS number:
2458-08-4

No inventory information available

Reference substance information

IUPAC name:
(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-11-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid
Synonyms
Names:
3alpha,7alpha-dihydroxy-12-oxo-5beta-cholan-24-oic_acid
3,7-dihydroxy-12-oxocholan-24-oic acid

CAS information

CAS number:
2458-08-4

Molecular and structural information

Molecular formula:
C24H38O5
Molecular weight:
406.555
SMILES notation:
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChl:
InChI=1/C24H38O5/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/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)
Structural formula:
Chemical structure