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Hydroxy Itraconazole-d5

CAT: 0024-sc-280798Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-280798Size:1 mg
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CAS Number
1217524-77-0

Chemical Information

Hydroxy Itraconazole-d5
CAS Number1217524-77-0
PubChem CID45039457
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-(2,3,4,4,4-pentadeuterio-3-hydroxybutan-2-yl)-1,2,4-triazol-3-one
Molecular FormulaC35H38Cl2N8O5
Molecular Weight726.7
XLogP4.5
Topological Polar Surface Area121
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Heavy Atom Count50
Formal Charge0
Complexity1150
SMILES
[2H]C([2H])([2H])C([2H])(C([2H])(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)O
InChI
InChI=1S/C35H38Cl2N8O5/c1-24(25(2)46)45-34(47)44(23-40-45)29-6-4-27(5-7-29)41-13-15-42(16-14-41)28-8-10-30(11-9-28)48-18-31-19-49-35(50-31,20-43-22-38-21-39-43)32-12-3-26(36)17-33(32)37/h3-12,17,21-25,31,46H,13-16,18-20H2,1-2H3/t24?,25?,31-,35-/m0/s1/i2D3,24D,25D
InChIKey
ISJVOEOJQLKSJU-VVLLWNLBSA-N
Chemical Structure
2D Structure
2D structure of Hydroxy Itraconazole-d5
CAS: 1217524-77-0
CID: 45039457
Formula: C35H38Cl2N8O5
MW: 726.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight726.7
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Exact Mass725.2656055
Monoisotopic Mass725.2656055
Topological Polar Surface Area121 Ų
Heavy Atom Count50
Formal Charge0
Complexity1150
Isotope Atom Count5
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
sc-211607-CWHydroxy Itraconazole
sc-211607AHydroxy Itraconazole
sc-211607Hydroxy Itraconazole
sc-211607CHydroxy Itraconazole
sc-211607BHydroxy Itraconazole
sc-280871AItraconazole-d5 (Major)
sc-280871Itraconazole-d5 (Major)
sc-280799Hydroxy Itraconazole-d8
sc-491275Hydroxy Atrazine-d5
sc-280797Hydroxy Ebastine-d5

Alternative Products

CatalogName
TRC-H943602-10MGHydroxy Itraconazole-d5
HY-12772S2(2R,4S) -Hydroxy Itraconazole-d5
FH24024-01Hydroxy itraconazole
HY-12772S3Hydroxy Itraconazole-d6
HY-12772RHydroxy Itraconazole (Standard)
T11585-01Hydroxy Itraconazole D8
MBS539905-01Hydroxy-itraconazole (powder)
HY-12772ARel-Hydroxy Itraconazole
HY-12772S-01Hydroxy Itraconazole-d8
I9215-10Itraconazole-d5

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