Identitāte

Methyl chenodeoxycholate

Nav norādīts · C25H42O4

01Identitāte

Lazychem ID	LC-46575
CAS RN	Nav norādīts
PubChem CID	11069533
Molecular formula	C25H42O4
Molecular weight	406.6 g/mol
IUPAC name	methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-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
InChIKey	GRQROVWZGGDYSW-IFJDUOSNSA-N

02Struktūra un stereoķīmija

Two-dimensional chemical structure of Methyl chenodeoxycholate — 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 10 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres	10
Ring count	4
Secondary amines	0
Tertiary amines	0

SMILES	C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI	Nav norādīts

03Stereochemistry

The published structure contains 10 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres10Structure assigned

Unassigned centres0Structure unspecified

Assignment statusFully assignedExact published identity

Tetrahedral upper bound≤ 1,024Before symmetry reduction

Published same-connectivity configurations

3 records

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.