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3-Hydroxy Desloratadine-O-Glucuronide

CAT: 1299-RM-D121867-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D121867-01Size:10 mg
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CAS Number
774538-89-5
Synonyms
(2S,3S,4S,5R,6S) -6- ((8-chloro-11- (piperidin-4-ylidene) -6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-3-yl) oxy) -3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid
Molecular Formula
C25H27ClN2O7
Molecular Weight
502.95
Target Alternative Name
Desloratadine
Product Name Synonym
(2S,3S,4S,5R,6S) -6- ((8-chloro-11- (piperidin-4-ylidene) -6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-3-yl) oxy) -3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid

Chemical Information

3-Hydroxy Desloratadine beta-D-Glucuronide
CAS Number774538-89-5
PubChem CID29918869
IUPAC Name(2S,3S,4S,5R,6S)-6-[(13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC25H27ClN2O7
Molecular Weight502.9
XLogP-1
Topological Polar Surface Area141
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count35
Formal Charge0
Complexity805
SMILES
C1CC2=C(C(=C3CCNCC3)C4=C1C=C(C=C4)Cl)N=CC(=C2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C25H27ClN2O7/c26-15-3-4-17-13(9-15)1-2-14-10-16(11-28-19(14)18(17)12-5-7-27-8-6-12)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h3-4,9-11,20-23,25,27,29-31H,1-2,5-8H2,(H,32,33)/t20-,21-,22+,23-,25+/m0/s1
InChIKey
XLMRWMPRWQUMIJ-LYVDORBWSA-N
Chemical Structure
2D Structure
2D structure of 3-Hydroxy Desloratadine beta-D-Glucuronide
CAS: 774538-89-5
CID: 29918869
Formula: C25H27ClN2O7
MW: 502.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight502.9
XLogP3-1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass502.1506789
Monoisotopic Mass502.1506789
Topological Polar Surface Area141 Ų
Heavy Atom Count35
Formal Charge0
Complexity805
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
AR-L07733-013-Hydroxy Desloratadine-O-Glucuronide
AR-L07691-013-Hydroxy Desloratadine-O-Glucuronide-d4
sc-2095943-Hydroxy Desloratadine β-D-Glucuronide
AR-L07713-016-Hydroxy Desloratadine O-Glucuronide (Mixture of Isomers)
AR-L07712-015-Hydroxy Desloratadine O-Glucuronide (Mixture of Isomers)
AR-L01854-013-Hydroxy Desloratadine Glucuronide Sodium Salt
TRC-H936760-25MG3-Hydroxy Desloratadine beta-D-Glucuronide
TRC-H936764-25MG3-Hydroxy Desloratadine beta-D-Glucuronide-d4
TRC-H936762-50MG3-Hydroxy Desloratadine β-D-Glucuronide Sodium Salt
TRC-H936750-50MG3-Hydroxy Desloratadine

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