Chemical identity

12alpha-Hydroxy-3-oxo-5beta-cholan-24-oic Acid

CAS 4185-01-7 · C24H38O4

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-10604
PubChem CID160738
Name12alpha-Hydroxy-3-oxo-5beta-cholan-24-oic Acid
CAS RN4185-01-7
Molecular formulaC24H38O4
Molecular weight390.56 g/mol
IUPAC name(R)-4-((5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
InChIKeyWMUMZOAFCDOTRW-OVEHVULHSA-N

02Structure identifiers

2D structurePubChem CID 160738
Two-dimensional chemical structure of 12alpha-Hydroxy-3-oxo-5beta-cholan-24-oic Acid, CAS 4185-01-7
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 4 rings, includes aliphatic carbon, has 9 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres9
Unassigned stereocentres0
Ring count4
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)O)C
InChINot listed
Formula from structureC24H38O4
Molecular weight from structure390.56 g/mol

03Stereochemistry

The published structure contains 9 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres9Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 512Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 4185-01-7 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 4185-01-7 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

Cholic Acid

View API and impurity family

Other names

  • Cholic Acid Impurity 29
  • 12alpha-Hydroxy-3-oxo-5beta-cholan-24-oic Acid
  • 3-oxodeoxycholic acid
  • CCRIS 3989
  • ID36RLU01B
  • (5beta,12alpha)-12-hydroxy-3-oxocholan-24-oic acid
  • UNII-ID36RLU01B
  • 3-Oxo-12alpha-hydroxy-5beta-cholanoic Acid
  • (4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
  • CHEBI:88104
  • 12a-Hydroxy-3-oxo-5b-cholanoate
  • 12a-Hydroxy-3-oxo-5b-cholanoic acid

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources