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Molecule
Posaconazole
CAS: 171228-49-2 · C37H42F2N8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 171228-49-2
- Molecular Formula
- C37H42F2N8O4
- Molecular Mass
- 700.79 g/mol
Identifiers
CAS Registry Number
171228-49-2
SMILES
CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
InChI Key
RAGOYPUPXAKGKH-XAKZXMRKSA-N
InChI
InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1
Names and Synonyms
- Posaconazole Common Name
- Posaconazole SP Synonym
- D-threo-Pentitol, 2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2,4-triazol-1-yl)- Synonym
- 2,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[4-[4-[4-[1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl]phenyl]-1-piperazinyl]phenoxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol Synonym
- Sch 56592 Synonym
- Posaconazole Synonym
- Noxafil Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Posaconazole | CAS Common Chemistry |
| Molecular Mass | 700.79 g/mol | CAS Common Chemistry |
| 700.7910000000002 g/mol | RDKit | |
| 700.791 g/mol | RDKit | |
| 701.799 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N(N=CN1C2=CC=C(C=C2)N3CCN(C4=CC=C(OCC5COC(C6=CC=C(F)C=C6F)(CN7N=CN=C7)C5)C=C4)CC3)C(CC)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RAGOYPUPXAKGKH-XAKZXMRKSA-N | CAS Common Chemistry |
| Melting Point | 164-165 °C @ Solvent: Acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 51 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| 9 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 115.69999999999999 Ų | RDKit |
| 115.7 Ų | RDKit | |
| LogP | 4.573200000000004 | RDKit |
| 4.5732 | RDKit | |
| Molar Refractivity | 187.31279999999944 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 7 | RDKit |
| Fraction Csp3 | 0.4054 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 700.329708264 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 700.79 g/mol. Edit any field — others recompute live.
