Identität

Tacrolimus Impurity 2

Nicht angegeben · C44H69NO12

01Identität

Lazychem ID	LC-44033
CAS RN	Nicht angegeben
PubChem CID	14846170
Molecular formula	C44H69NO12
Molecular weight	804.0 g/mol
IUPAC name	(1R,9S,12R,13E,15S,16S,19R,20E,23S,25S,26R,27S,29R)-1,16-dihydroxy-12-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-25,27-dimethoxy-13,15,21,23,29-pentamethyl-19-prop-2-enyl-11,30-dioxa-4-azatricyclo[24.3.1.04,9]triaconta-13,20-diene-2,3,10,18-tetrone
InChIKey	CISNOWSTVWQKDD-JYBSSGHFSA-N

02Struktur und Stereochemie

Two-dimensional chemical structure of Tacrolimus Impurity 2 — 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	C[C@@H]1C[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(=C/[C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\C)CC=C)O)C)/C)[C@@H]4CC[C@H]([C@@H](C4)OC)O)O)C)OC)OC
InChI	Nicht angegeben

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

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.