Ταυτότητα

(E)-Obeticholic Acid Impurity 30

Δεν αναφέρεται · C26H40O4

01Ταυτότητα

Lazychem ID	LC-36159
CAS RN	Δεν αναφέρεται
PubChem CID	118667273
Molecular formula	C26H40O4
Molecular weight	416.6 g/mol
IUPAC name	4-[(3R,5R,6E,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
InChIKey	RDCBMNFSJFALPG-MHTPBDLDSA-N

02Δομή και στερεοχημεία

Two-dimensional chemical structure of (E)-Obeticholic Acid Impurity 30 — 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 8 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres	8
Ring count	4
Secondary amines	0
Tertiary amines	0

SMILES	C/C=C/1\[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3C1=O)CC[C@@H]4C(C)CCC(=O)O)C)C)O
InChI	Δεν αναφέρεται

03Stereochemistry

The published structure contains 8 defined and 1 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres8Structure assigned

Unassigned centres1Structure unspecified

Assignment statusPartially assignedExact published identity

Tetrahedral upper bound≤ 512Before 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.