Identität

Tacrolimus

CAS 104987-11-3 · C44H69NO12

01Identität

Lazychem IDLC-100602
CAS RN104987-11-3
PubChem CID445643
Molecular formulaC44H69NO12
Molecular weight804.0 g/mol
IUPAC name(1R,9S,12S,13R,14S,17R,18E,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-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
InChIKeyQJJXYPPXXYFBGM-LFZNUXCKSA-N

02Struktur und Stereochemie

2D structurePubChem CID 445643
Two-dimensional chemical structure of Tacrolimus, CAS 104987-11-3
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 stereocentres14
Ring count4
Secondary amines0
Tertiary amines0
SMILESC[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@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC
InChINicht 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.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04Status in Indien

Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.

05Namen und Beziehungen

API und Ausgangsarzneistoff

Nicht angegeben

Namen und Beziehungen

  • tacrolimus
  • 104987-11-3
  • Fujimycin
  • Prograf
  • Tsukubaenolide
  • Advagraf
  • Protopic
  • Modigraf
  • Tacrolimus anhydrous
  • FK506
  • Protopy
  • Anhydrous Tacrolimus

Verunreinigungen und verwandte Verbindungen

    06Quellen