Tunnistetiedot

Haloperidol Glucuronide

CAS 100442-88-4 · C27H31ClFNO8

01Tunnistetiedot

Lazychem IDLC-16511
CAS RN100442-88-4
PubChem CID71317190
Molecular formulaC27H31ClFNO8
Molecular weight551.99 g/mol
IUPAC name(2S,3S,4S,5R,6S)-6-((4-(4-chlorophenyl)-1-(4-(4-fluorophenyl)-4-oxobutyl)piperidin-4-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid
InChIKeyZFNLYKVTHNLKNZ-AMWBNRJOSA-N

02Rakenne ja stereokemia

2D structurePubChem CID 71317190
Two-dimensional chemical structure of Haloperidol Glucuronide, CAS 100442-88-4
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 4 rings, includes aromatic atoms, includes aliphatic carbon, has 5 defined stereocentres, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres5
Ring count4
Secondary amines0
Tertiary amines1
SMILESC1CN(CCC1(C2=CC=C(C=C2)Cl)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)CCCC(=O)C4=CC=C(C=C4)F
InChIEi ilmoitettu

03Stereochemistry

The published structure contains 5 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres5Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 32Before 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.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

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.

04Tila Intiassa

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

05Nimet ja suhteet

API ja emolääke

Haloperidol

Epäpuhtaudet ja lähiyhdisteet

Nimet ja suhteet

  • 4-(4-Chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidinyl β-D-Glucopyranosiduronic Acid
  • Haloperidol Glucuronide
  • 100442-88-4
  • 4W53FP2YJV
  • (2R,3S,4R,5S,6R)-6-(4-(4-Chlorophenyl)-1-(4-(4-fluorophenyl)-4-oxidanylidene-butyl)piperidin-4-yl)oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid
  • .BETA.-D-GLUCOPYRANOSIDURONIC ACID, 4-(4-CHLOROPHENYL)-1-(4-(4-FLUOROPHENYL)-4-OXOBUTYL)-4-PIPERIDINYL
  • 4-(4-CHLOROPHENYL)-1-(4-(4-FLUOROPHENYL)-4-OXOBUTYL)-4-PIPERIDINYL .BETA.-D-GLUCOPYRANOSIDURONIC ACID
  • RefChem:201136
  • (2S,3S,4S,5R,6S)-6-[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
  • HALOPERIDOL B-D-GLUCURONIDE
  • UNII-4W53FP2YJV
  • C27H31ClFNO8

Epäpuhtaudet ja lähiyhdisteet

06Lähteet