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Tolterodine Impurity 26

CAT: 1299-RM-T201826-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-T201826-01Size:10 mg
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CAS Number
210573-52-7
Synonyms
(2S,3S,4S,5R,6S) -6- (2- ((R) -3- (diisopropylamino) -1-phenylpropyl) -4- (hydroxymethyl) phenoxy) -3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid
Molecular Formula
C28H39NO8
Molecular Weight
517.61
Target Alternative Name
Tolterodine
Product Name Synonym
(2S,3S,4S,5R,6S) -6- (2- ((R) -3- (diisopropylamino) -1-phenylpropyl) -4- (hydroxymethyl) phenoxy) -3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid

Chemical Information

2-{(1R)-3-[Di(propan-2-yl)amino]-1-phenylpropyl}-4-(hydroxymethyl)phenyl beta-D-glucopyranosiduronic acid
CAS Number210573-52-7
PubChem CID71749184
IUPAC Name(2S,3S,4S,5R,6S)-6-[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC28H39NO8
Molecular Weight517.6
XLogP0.6
Topological Polar Surface Area140
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count37
Formal Charge0
Complexity692
SMILES
CC(C)N(CC[C@H](C1=CC=CC=C1)C2=C(C=CC(=C2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C(C)C
InChI
InChI=1S/C28H39NO8/c1-16(2)29(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-30)10-11-22(21)36-28-25(33)23(31)24(32)26(37-28)27(34)35/h5-11,14,16-17,20,23-26,28,30-33H,12-13,15H2,1-4H3,(H,34,35)/t20-,23+,24+,25-,26+,28-/m1/s1
InChIKey
NTDPQHVAFNCNKD-GYQAOLNFSA-N
Chemical Structure
2D Structure
2D structure of 2-{(1R)-3-[Di(propan-2-yl)amino]-1-phenylpropyl}-4-(hydroxymethyl)phenyl beta-D-glucopyranosiduronic acid
CAS: 210573-52-7
CID: 71749184
Formula: C28H39NO8
MW: 517.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight517.6
XLogP30.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass517.26756720
Monoisotopic Mass517.26756720
Topological Polar Surface Area140 Ų
Heavy Atom Count37
Formal Charge0
Complexity692
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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