Identität

ent-Posaconazole

Nicht angegeben · C37H42F2N8O4

01Identität

Lazychem ID	LC-36607
CAS RN	Nicht angegeben
PubChem CID	94865929
Molecular formula	C37H42F2N8O4
Molecular weight	700.8 g/mol
IUPAC name	4-[4-[4-[4-[[(3S,5S)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3R)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
InChIKey	RAGOYPUPXAKGKH-HVLRKXNMSA-N

02Struktur und Stereochemie

Two-dimensional chemical structure of ent-Posaconazole — 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 4 defined stereocentres, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres	4
Ring count	7
Secondary amines	0
Tertiary amines	2

SMILES	CC[C@H]([C@H](C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@@H]5C[C@@](OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F
InChI	Nicht angegeben

03Stereochemistry

The published structure contains 4 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres4Structure assigned

Unassigned centres0Structure unspecified

Assignment statusFully assignedExact published identity

Tetrahedral upper bound≤ 16Before symmetry reduction

Published same-connectivity configurations

14 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.

Two-dimensional chemical structure of ent-Posaconazole

ent-Posaconazole

CAS not listed

RAGOYPUPXAKGKH-HVLRKXNMSA-N

Current configuration

Two-dimensional chemical structure of (3R,5S)Posaconazole

(3R,5S)Posaconazole

CAS not listed

RAGOYPUPXAKGKH-KTRXSZHWSA-N

4 defined, 0 unassigned centres

Two-dimensional chemical structure of (3S,5R)-Posaconazole

(3S,5R)-Posaconazole

CAS not listed

RAGOYPUPXAKGKH-DCLTZVOKSA-N

4 defined, 0 unassigned centres

Two-dimensional chemical structure of (R)-Posaconazole / Posaconazole Diastereoisomer 6 (R,R,R,S), CAS 171228-50-5

(R)-Posaconazole / Posaconazole Diastereoisomer 6 (R,R,R,S)

CAS 171228-50-5

RAGOYPUPXAKGKH-SUUNXRQISA-N

4 defined, 0 unassigned centres

Two-dimensional chemical structure of 4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-Triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-2-((2R,3S)-2-hydroxypentan-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-Triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-2-((2R,3S)-2-hydroxypentan-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CAS not listed

RAGOYPUPXAKGKH-GCLJMXFQSA-N

4 defined, 0 unassigned centres

Two-dimensional chemical structure of 4-(4-(4-(4-(((3S,5R)-5-((1H-1,2,4-Triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-2-((2R,3S)-2-hydroxypentan-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

4-(4-(4-(4-(((3S,5R)-5-((1H-1,2,4-Triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-2-((2R,3S)-2-hydroxypentan-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CAS not listed

RAGOYPUPXAKGKH-OHYHDHGFSA-N

4 defined, 0 unassigned centres

Two-dimensional chemical structure of 4-(4-(4-(4-(((3S,5R)-5-((1H-1,2,4-Triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-2-((2S,3S)-2-hydroxypentan-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

4-(4-(4-(4-(((3S,5R)-5-((1H-1,2,4-Triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-2-((2S,3S)-2-hydroxypentan-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CAS not listed

RAGOYPUPXAKGKH-IGDKMDNBSA-N

4 defined, 0 unassigned centres

Two-dimensional chemical structure of 4-(4-(4-(4-(((3S,5S)-5-((1H-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-1-((2R,3S)-2-hydroxypentan-3-yl)-1H-1,2,4-triazol-5(4H)-one

4-(4-(4-(4-(((3S,5S)-5-((1H-1,2,4-triazol-1-yl)methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-1-((2R,3S)-2-hydroxypentan-3-yl)-1H-1,2,4-triazol-5(4H)-one

CAS not listed

RAGOYPUPXAKGKH-XSGZROFYSA-N

4 defined, 0 unassigned centres

Two-dimensional chemical structure of 4-(4-(4-(4-(((3S,5S)-5-((1H-1,2,4-triazol-1-yl)Methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)Methoxy)phenyl)piperazin-1-yl)phenyl)-1-((2S,3S)-2-hydroxypentan-3-yl)-1H-1,2,4-triazol-5(4H)-one

4-(4-(4-(4-(((3S,5S)-5-((1H-1,2,4-triazol-1-yl)Methyl)-5-(2,4-difluorophenyl)tetrahydrofuran-3-yl)Methoxy)phenyl)piperazin-1-yl)phenyl)-1-((2S,3S)-2-hydroxypentan-3-yl)-1H-1,2,4-triazol-5(4H)-one

CAS not listed

RAGOYPUPXAKGKH-NTAUFNCHSA-N

4 defined, 0 unassigned centres

Two-dimensional chemical structure of LQ887LQ6AP, CAS 2243785-96-6

LQ887LQ6AP

CAS 2243785-96-6

RAGOYPUPXAKGKH-QBQZEPIBSA-N

4 defined, 0 unassigned centres

Two-dimensional chemical structure of Posaconazole

Posaconazole

CAS not listed

RAGOYPUPXAKGKH-XAKZXMRKSA-N

4 defined, 0 unassigned centres

Two-dimensional chemical structure of Posaconazole Diastereoisomer 1 / all-(R)-Posaconazole, CAS 170985-61-2

Posaconazole Diastereoisomer 1 / all-(R)-Posaconazole

CAS 170985-61-2

RAGOYPUPXAKGKH-FEIPFGSNSA-N

4 defined, 0 unassigned centres

Two-dimensional chemical structure of Posaconazole Enantiomer Impurity, CAS 2243785-97-7

Posaconazole Enantiomer Impurity

CAS 2243785-97-7

RAGOYPUPXAKGKH-XTDQBOBXSA-N

4 defined, 0 unassigned centres

Two-dimensional chemical structure of Posaconazole Impurity 20

Posaconazole Impurity 20

CAS not listed

RAGOYPUPXAKGKH-ULDSIUKBSA-N

4 defined, 0 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 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

06Quellen

S01
PubChem CID 94865929
Structure and machine-readable chemical identifiers.