Identita

Ochratoxin C

CAS 4865-85-4 · C22H22ClNO6

01Identita

Lazychem IDLC-23882
CAS RN4865-85-4
PubChem CID124301743
Molecular formulaC22H22ClNO6
Molecular weight431.87 g/mol
IUPAC nameN-[[(3R)-5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl]carbonyl]-L-phenylalanine Ethyl Ester
InChIKeyBPZZWRPHVVDAPT-SJCJKPOMSA-N

02Struktura a stereochemie

2D structurePubChem CID 124301743
Two-dimensional chemical structure of Ochratoxin C, CAS 4865-85-4
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 3 rings, includes aromatic atoms, includes aliphatic carbon, has 2 defined stereocentres, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres2
Ring count3
Secondary amines0
Tertiary amines0
SMILESCCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC(=C3C[C@@H](OC(=O)C3=C2O)C)Cl
InChINeuvedeno

03Stereochemistry

The published structure contains 2 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres2Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 4Before 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.

04Stav v Indii

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

05Názvy a vztahy

API a mateřské léčivo

Ochratoxin A

Nečistoty a související sloučeniny

Názvy a vztahy

  • Ochratoxin A ethyl ester
  • ethyl N-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3, 4-dihydro-1H-isochromen-7-yl]carbonyl}-L-phenylalaninate

Nečistoty a související sloučeniny

06Zdroje