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Xamoterol β-D-Glucuronide

CAT: 0024-sc-475887Size: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-475887Size:2.5 mg
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CAS Number
93491-13-5

Chemical Information

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-hydroxy-3-[2-(morpholine-4-carbonylamino)ethylamino]propoxy]phenoxy]oxane-2-carboxylic acid
CAS Number93491-13-5
PubChem CID169447756
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-hydroxy-3-[2-(morpholine-4-carbonylamino)ethylamino]propoxy]phenoxy]oxane-2-carboxylic acid
Molecular FormulaC22H33N3O11
Molecular Weight515.5
XLogP-4.4
Topological Polar Surface Area200
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Heavy Atom Count36
Formal Charge0
Complexity688
SMILES
C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O
InChI
InChI=1S/C22H33N3O11/c26-13(11-23-5-6-24-22(32)25-7-9-33-10-8-25)12-34-14-1-3-15(4-2-14)35-21-18(29)16(27)17(28)19(36-21)20(30)31/h1-4,13,16-19,21,23,26-29H,5-12H2,(H,24,32)(H,30,31)/t13?,16-,17-,18+,19-,21+/m0/s1
InChIKey
MYOPHKPKLKCKRH-DNPGXZAYSA-N
Chemical Structure
2D Structure
2D structure of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[2-hydroxy-3-[2-(morpholine-4-carbonylamino)ethylamino]propoxy]phenoxy]oxane-2-carboxylic acid
CAS: 93491-13-5
CID: 169447756
Formula: C22H33N3O11
MW: 515.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight515.5
XLogP3-4.4
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Exact Mass515.21150888
Monoisotopic Mass515.21150888
Topological Polar Surface Area200 Ų
Heavy Atom Count36
Formal Charge0
Complexity688
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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