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Bazedoxifene 5-β-D-Glucuronide

CAT: 0024-sc-503291Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-503291Size:1 mg
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CAS Number
328933-56-8

Chemical Information

Bazedoxifene 5-|A-D-Glucuronide
CAS Number328933-56-8
PubChem CID9895767
IUPAC Name(2S,3S,4S,5R,6S)-6-[1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methylindol-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC36H42N2O9
Molecular Weight646.7
XLogP2.3
Topological Polar Surface Area154
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Heavy Atom Count47
Formal Charge0
Complexity982
SMILES
CC1=C(N(C2=C1C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)CC4=CC=C(C=C4)OCCN5CCCCCC5)C6=CC=C(C=C6)O
InChI
InChI=1S/C36H42N2O9/c1-22-28-20-27(46-36-33(42)31(40)32(41)34(47-36)35(43)44)14-15-29(28)38(30(22)24-8-10-25(39)11-9-24)21-23-6-12-26(13-7-23)45-19-18-37-16-4-2-3-5-17-37/h6-15,20,31-34,36,39-42H,2-5,16-19,21H2,1H3,(H,43,44)/t31-,32-,33+,34-,36+/m0/s1
InChIKey
PAAXRVKIJQNQMY-VNOFEJHXSA-N
Chemical Structure
2D Structure
2D structure of Bazedoxifene 5-|A-D-Glucuronide
CAS: 328933-56-8
CID: 9895767
Formula: C36H42N2O9
MW: 646.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight646.7
XLogP32.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass646.28903092
Monoisotopic Mass646.28903092
Topological Polar Surface Area154 Ų
Heavy Atom Count47
Formal Charge0
Complexity982
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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