化学标识

Sodium taurocholate monohydrate

未列出 · C26H46NNaO8S

01化学标识

Lazychem ID	LC-41893
CAS RN	未列出
PubChem CID	23687511
Molecular formula	C26H46NNaO8S
Molecular weight	555.7 g/mol
IUPAC name	sodium;2-[[(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]pentanoyl]amino]ethanesulfonate;hydrate
InChIKey	RDAJAQDLEFHVNR-NEMAEHQESA-M

02结构与立体化学

Two-dimensional chemical structure of Sodium taurocholate monohydrate — 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 stereocentres	11
Ring count	4
Secondary amines	0
Tertiary amines	0

SMILES	C[C@H](CCC(=O)NCCS(=O)(=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.O.[Na+]
InChI	未列出

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.