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Itraconazole-d5 (major)

CAT: 0926-SYB51038-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-SYB51038-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1217510-38-7
Smiles
CCC (C) N1C (=O) N (C=N1) C2=CC=C (C=C2) N3CCN (CC3) C4=CC=C (C=C4) OCC5COC (O5) (CN6C=NC=N6) C7=C (C=C (C=C7) Cl) Cl
Molecular Formula
C35H38Cl2N8O4
Molecular Weight
710.7 g/mol
Controlled
No

Chemical Information

4-(4-(4-(4-(((2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-2-(3,3,4,4,4-pentadeuteriobutan-2-yl)-1,2,4-triazol-3-one
CAS Number1217510-38-7
PubChem CID45039617
IUPAC Name4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3,3,4,4,4-pentadeuteriobutan-2-yl)-1,2,4-triazol-3-one
Molecular FormulaC35H38Cl2N8O4
Molecular Weight710.7
XLogP5.7
Topological Polar Surface Area101
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count49
Formal Charge0
Complexity1120
SMILES
[2H]C([2H])([2H])C([2H])([2H])C(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
InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1/i1D3,3D2
InChIKey
VHVPQPYKVGDNFY-VXTATNQMSA-N
Chemical Structure
2D Structure
2D structure of 4-(4-(4-(4-(((2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)phenyl)-2-(3,3,4,4,4-pentadeuteriobutan-2-yl)-1,2,4-triazol-3-one
CAS: 1217510-38-7
CID: 45039617
Formula: C35H38Cl2N8O4
MW: 710.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight710.7
XLogP35.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass709.2706908
Monoisotopic Mass709.2706908
Topological Polar Surface Area101 Ų
Heavy Atom Count49
Formal Charge0
Complexity1120
Isotope Atom Count5
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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