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Candesartan Acyl-Glucuronide

CAT: 0572-TRC-C175605-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C175605-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
180603-77-4
Synonyms
1-[2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-benzimidazole-7-carboxylateβ-D-Glucopyranuronic Acid;
Hazard Statement
Very toxic to aquatic life.
Smiles
O=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O1)C2=CC=CC3=C2N(CC4=CC=C(C5=CC=CC=C5C6=NN=NN6)C=C4)C(OCC)=N3
Molecular Formula
C30H28N6O9
Molecular Weight
616.58
InChI
InChI=1S/C30H28N6O9/c1-2-43-30-31-20-9-5-8-19(28(42)45-29-24(39)22(37)23(38)25(44-29)27(40)41)21(20)36(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-34-35-33-26/h3-13,22-25,29,37-39H,2,14H2,1H3,(H,40,41)(H,32,33,34,35)/t22-,23-,24+,25?,29-/m0/s1
Additionnal Information
IUPAC name: (2S,3S,4S,5R,6S)-6-((1-((2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-2-ethoxy-1H-benzo[d]imidazole-7-carbonyl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Candesartan Acyl-Glucuronide
CAS Number180603-77-4
PubChem CID139025588
IUPAC Name(2S,3S,4S,5R,6S)-6-[2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC30H28N6O9
Molecular Weight616.6
XLogP2.5
Topological Polar Surface Area215
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Heavy Atom Count45
Formal Charge0
Complexity1020
SMILES
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
InChI
InChI=1S/C30H28N6O9/c1-2-43-30-31-20-9-5-8-19(28(42)45-29-24(39)22(37)23(38)25(44-29)27(40)41)21(20)36(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-34-35-33-26/h3-13,22-25,29,37-39H,2,14H2,1H3,(H,40,41)(H,32,33,34,35)/t22-,23-,24+,25-,29-/m0/s1
InChIKey
IQMPSFXZXNRDMY-GMQKQUAPSA-N
Chemical Structure
2D Structure
2D structure of Candesartan Acyl-Glucuronide
CAS: 180603-77-4
CID: 139025588
Formula: C30H28N6O9
MW: 616.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight616.6
XLogP32.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Exact Mass616.19177649
Monoisotopic Mass616.19177649
Topological Polar Surface Area215 Ų
Heavy Atom Count45
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
FHA60377-01Candesartan acyl-glucuronide
443850-01Candesartan Acyl-glucuronide Methyl Ester
292897-01Candesartan N2-glucuronide
AR-C01195-01Candesartan N-glucuronide
443853-01Candesartan N1-Glucuronide
443852-01Candesartan N-Trityl O-Tri-acetyl Acyl-glucuronide Methyl Ester
AR-C05930-01Candesartan N2-Glucuronide Ditriethylamine Salt
HY-126848Diclofenac acyl glucuronide
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