2D structurePubChem CID 94865929
Chemical identity
ent-Posaconazole
CAS not listed · C37H42F2N8O4
01Identity
Identifiers and names for this exact compound. Empty fields are left unassigned.
| Lazychem ID | LC-36607 |
|---|---|
| PubChem CID | 94865929 |
| Name | ent-Posaconazole |
| CAS RN | Not listed |
| 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 |
02Structure identifiers
2D structurePubChem CID 94865929
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 |
|---|---|
| Unassigned stereocentres | 0 |
| Ring count | 7 |
| Secondary amines | 0 |
| Tertiary amines | 2 |
| N-methyl amine sites | 0 |
| 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 | Not listed |
| Formula from structure | C37H42F2N8O4 |
| Molecular weight from structure | 700.8 g/mol |
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 recordsThese records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.
2D structurePubChem CID 124600647
2D structurePubChem CID 124671302
2D structurePubChem CID 11542142
(R)-Posaconazole / Posaconazole Diastereoisomer 6 (R,R,R,S)
CAS 171228-50-5
RAGOYPUPXAKGKH-SUUNXRQISA-N
4 defined, 0 unassigned centres
2D structurePubChem CID 11520437
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
2D structurePubChem CID 129011665
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
2D structurePubChem CID 57417226
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
2D structurePubChem CID 94865927
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
2D structurePubChem CID 22875881
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
2D structurePubChem CID 129011667
2D structurePubChem CID 468595
2D structurePubChem CID 24859194
Posaconazole Diastereoisomer 1 / all-(R)-Posaconazole
CAS 170985-61-2
RAGOYPUPXAKGKH-FEIPFGSNSA-N
4 defined, 0 unassigned centres
2D structurePubChem CID 94865928
Posaconazole Enantiomer Impurity
CAS 2243785-97-7
RAGOYPUPXAKGKH-XTDQBOBXSA-N
4 defined, 0 unassigned centres
2D structurePubChem CID 129011666
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.
04India status for this compound
These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.
| NDPS / RCS | NO EXACT MATCH FOUND | No CAS number is available for an exact comparison. |
|---|---|---|
| SCOMET | NO EXACT REVIEWED CAS MATCH | No CAS number is available for an exact comparison. |
| Review date | 2026-08-01 | Recheck the current official instruments for the material, concentration, activity and date in question. |
- Narcotic Drugs and Psychotropic Substances Act, 1985, ScheduleDepartment of Revenue, Government of India · reviewed 2026-08-01
- Controlled-substances notifications and amendmentsDepartment of Revenue, Government of India · reviewed 2026-08-01
- Appendix 3, SCOMET ListDirectorate General of Foreign Trade, Government of India · reviewed 2026-08-01
05Names and relationships
Associated parent compound
No parent compound is listed.
Other names
No synonyms are listed.
06Documented history
Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.
No dated history available
No verified discovery, first report, occurrence, use or issue event is currently available for this identity.
07Sources
- S01PubChem compound record, CID 94865929
Names and machine-readable chemical identity properties.
- S02NCBI website and molecular data policies
Reuse policy for NCBI molecular data. This page does not reproduce vendor descriptions or contributed narrative text.
- S03Narcotic Drugs and Psychotropic Substances Act, 1985, Schedule
Department of Revenue, Government of India. Used for the exact-compound India status shown on this page.
- S04Controlled-substances notifications and amendments
Department of Revenue, Government of India. Used for the exact-compound India status shown on this page.
- S05Appendix 3, SCOMET List
Directorate General of Foreign Trade, Government of India. Used for the exact-compound India status shown on this page.