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Posaconazole

CAT: 0931-T6211-04Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T6211-04Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
171228-49-2
Target
Parasite, Antifungal
Related Pathways
Microbiology/Virology
Purity
>99.99%
Bioactivity
Posaconazole (POS) is a sterol C14ɑ demethylase inhibitor (IC50: 0.25 nM) .
Smiles
C([C@@]1(C[C@H](COC2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)N5C(=O)N([C@H]([C@H](C)O)CC)N=C5)CO1)C6=C(F)C=C(F)C=C6)N7C=NC=N7
Molecular Formula
C37H42F2N8O4
Molecular Weight
700.78
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Posaconazole

Posaconazole is an N-arylpiperazine that consists of piperazine carrying two 4-substituted phenyl groups at positions 1 and 4. A triazole antifungal drug. It has a role as a trypanocidal drug. It is a member of oxolanes, an aromatic ether, a member of triazoles, an organofluorine compound, a N-arylpiperazine, a conazole antifungal drug and a triazole antifungal drug.

CAS Number171228-49-2
PubChem CID468595
IUPAC Name4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
Molecular FormulaC37H42F2N8O4
Molecular Weight700.8
XLogP4.6
Topological Polar Surface Area112
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Heavy Atom Count51
Formal Charge0
Complexity1170
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
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
InChIKey
RAGOYPUPXAKGKH-XAKZXMRKSA-N
Chemical Structure
2D Structure
2D structure of Posaconazole
CAS: 171228-49-2
CID: 468595
Formula: C37H42F2N8O4
MW: 700.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight700.8
XLogP34.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Exact Mass700.32970817
Monoisotopic Mass700.32970817
Topological Polar Surface Area112 Ų
Heavy Atom Count51
Formal Charge0
Complexity1170
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
A1718-100Posaconazole

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