Chemical identity

Trihydroxycoprostanic Acid (Mixture of Diastereomers)

CAS 547-98-8 · C27H46O5

01Identity

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

Lazychem IDLC-30190
PubChem CID122312
NameTrihydroxycoprostanic Acid (Mixture of Diastereomers)
CAS RN547-98-8
Molecular formulaC27H46O5
Molecular weight450.66 g/mol
IUPAC name(6R)-2-methyl-6-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid
InChIKeyCNWPIIOQKZNXBB-VCVMUKOKSA-N

02Structure identifiers

2D structurePubChem CID 122312
2D structure: Trihydroxycoprostanic Acid (Mixture of Diastereomers), CAS 547-98-8
Structure of Trihydroxycoprostanic Acid (Mixture of Diastereomers) (CAS 547-98-8). LazyChem record. Source identity: PubChem CID 122312. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC27H46O5
InChIKeyCNWPIIOQKZNXBB-VCVMUKOKSA-N
Ring count4
Defined stereocentres11
Unassigned stereocentres1
SMILESC[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChIInChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1

03Stereochemistry

The published structure contains 11 defined and 1 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres112D structure
Unassigned stereocentres12D structure
Assignment statusPartially assignedExact published identity
Tetrahedral upper bound≤ 4,096Before 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 547-98-8 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 547-98-8 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

  • 3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholestan-26-oic acid
  • Coprocholic acid
  • (6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
  • CHEBI:18402
  • Trihydroxycholestanoic acid
  • trihydroxycoprostanic acid
  • 3,7,12-trihydroxycholestan-26-oic acid
  • (3a,5b,7a,12a)-3,7,12-Trihydroxy-cholestan-26-oic acid
  • (3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholestan-26-oic acid
  • 3?,7?,12?-Trihydroxycoprostanic 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