Chemical identity

Reductodehydrocholic acid

CAS 517-33-9 · C24H36O5

01Identity

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

Lazychem IDLC-10599
PubChem CID3080560
NameReductodehydrocholic acid
CAS RN517-33-9
Molecular formulaC24H36O5
Molecular weight404.55 g/mol
IUPAC name(R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
InChIKeyMAFJMPFLJJCSTB-FQBQTYDJSA-N

02Structure identifiers

2D structurePubChem CID 3080560
2D structure: Reductodehydrocholic acid, CAS 517-33-9
Structure of Reductodehydrocholic acid (CAS 517-33-9). LazyChem record. Source identity: PubChem CID 3080560. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC24H36O5
InChIKeyMAFJMPFLJJCSTB-FQBQTYDJSA-N
Ring count4
Defined stereocentres9
Unassigned stereocentres0
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C
InChIInChI=1S/C24H36O5/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/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1

03Stereochemistry

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

Defined stereocentres92D structure
Unassigned stereocentres02D structure
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 / RCSNOT FOUND IN REVIEWED ENTRIESCAS 517-33-9 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 517-33-9 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Cholic Acid

View API and impurity family

Other names

  • Cholic Acid Impurity 18
  • 3-Hydroxy-7,12-diketocholanoic acid
  • 3alpha-Hydroxy-7,12-diketo-5beta-cholanoic acid
  • 7,12-Diketolithocholic acid
  • 7,12-Dioxolithocholic acid
  • 3alpha-Hydroxy-7,12-dioxo-5beta-cholan-24-oic Acid
  • (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
  • 7,12-Diketo-LCA

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