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Carvedilol N-β-D-Glucuronide

CAT: 0024-sc-504704Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-504704Size:10 mg
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CAS Number
216973-69-2

Chemical Information

Carvedilol N-beta-D-Glucuronide
CAS Number216973-69-2
PubChem CID169435746
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]carbazol-9-yl]oxane-2-carboxylic acid
Molecular FormulaC30H34N2O10
Molecular Weight582.6
XLogP-0.1
Topological Polar Surface Area172
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Heavy Atom Count42
Formal Charge0
Complexity868
SMILES
COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O
InChI
InChI=1S/C30H34N2O10/c1-39-21-10-4-5-11-22(21)40-14-13-31-15-17(33)16-41-23-12-6-9-20-24(23)18-7-2-3-8-19(18)32(20)29-27(36)25(34)26(35)28(42-29)30(37)38/h2-12,17,25-29,31,33-36H,13-16H2,1H3,(H,37,38)/t17?,25-,26-,27+,28-,29+/m0/s1
InChIKey
GHYHSBBNBWDDCI-MGBYVDSNSA-N
Chemical Structure
2D Structure
2D structure of Carvedilol N-beta-D-Glucuronide
CAS: 216973-69-2
CID: 169435746
Formula: C30H34N2O10
MW: 582.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight582.6
XLogP3-0.1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Exact Mass582.22134529
Monoisotopic Mass582.22134529
Topological Polar Surface Area172 Ų
Heavy Atom Count42
Formal Charge0
Complexity868
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
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