Tunnistetiedot

Tacrolimus Impurity 82

Ei ilmoitettu · C44H71NO12

01Tunnistetiedot

Lazychem ID	LC-36414
CAS RN	Ei ilmoitettu
PubChem CID	101680333
Molecular formula	C44H71NO12
Molecular weight	806.0 g/mol
IUPAC name	(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-propyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
InChIKey	RQYGKZGKXDOUEO-LJIGMGMYSA-N

02Rakenne ja stereokemia

Two-dimensional chemical structure of Tacrolimus Impurity 82 — 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 14 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres	14
Ring count	4
Secondary amines	0
Tertiary amines	0

SMILES	CCC[C@@H]1/C=C(\C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC)C)/C
InChI	Ei ilmoitettu

03Stereochemistry

The published structure contains 14 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres14Structure assigned

Unassigned centres0Structure unspecified

Assignment statusFully assignedExact published identity

Tetrahedral upper bound≤ 16,384Before symmetry reduction

Published same-connectivity configurations

2 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.