trans-Itraconazole

01Identitet

Lazychem ID	LC-44278
CAS RN	Ikke angivet
PubChem CID	14179011
Molecular formula	C35H38Cl2N8O4
Molecular weight	705.6 g/mol
IUPAC name	2-butan-2-yl-4-[4-[4-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
InChIKey	VHVPQPYKVGDNFY-KKHGCVKGSA-N

02Struktur og stereokemi

Two-dimensional chemical structure of trans-Itraconazole — Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 7 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 stereocentres	2
Ring count	7
Secondary amines	0
Tertiary amines	2

SMILES	CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@@H]5CO[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
InChI	Ikke angivet

03Stereochemistry

The published structure contains 2 defined and 1 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres2Structure assigned

Unassigned centres1Structure unspecified

Assignment statusPartially assignedExact published identity

Tetrahedral upper bound≤ 8Before symmetry reduction

Published same-connectivity configurations

4 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.

CAS not listed

VHVPQPYKVGDNFY-KKHGCVKGSA-N

Current configuration

Itraconazole EP Impurity E

CAS not listed

VHVPQPYKVGDNFY-VKHSVWCGSA-N

3 defined, 0 unassigned centres

Itraconazole EP Impurity E / trans-Itraconazole / Itraconazole Epimer

CAS 252964-65-1

VHVPQPYKVGDNFY-PCMFMRNESA-N

2 defined, 1 unassigned centres

Itrizole

CAS not listed

VHVPQPYKVGDNFY-UHFFFAOYSA-N

0 defined, 3 unassigned centres

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 i Indien

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

trans-Itraconazole

01Identitet

02Struktur og stereokemi

03Stereochemistry

Published same-connectivity configurations