Identidade

Methyl cholate

Não indicado · C25H42O5

01Identidade

Lazychem IDLC-79302
CAS RNNão indicado
PubChem CID10960835
Molecular formulaC25H42O5
Molecular weight422.6 g/mol
IUPAC namemethyl (4R)-4-[(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]pentanoate
InChIKeyDLYVTEULDNMQAR-SRNOMOOLSA-N

02Estrutura e estereoquímica

2D structurePubChem CID 10960835
Two-dimensional chemical structure of Methyl cholate
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 11 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres11
Ring count4
Secondary amines0
Tertiary amines0
SMILESC[C@H](CCC(=O)OC)[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
InChINão indicado

03Stereochemistry

The published structure contains 11 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres11Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 2,048Before 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.

04Estado na Índia

Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.

05Nomes e relações

API e fármaco de origem

Não indicado

Nomes e relações

    Impurezas e compostos relacionados

      06Fontes