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Rotigotine D-Glucuronide

CAT: 1596-AR-R11555-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-R11555-02Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
128464-29-9
Synonyms
(2S,3S,4S,5R,6S) -3,4,5-trihydroxy-6- (((S) -6- (propyl (2- (thiophen-2-yl) ethyl) amino) -5,6,7,8-tetrahydronaphthalen-1-yl) oxy) tetrahydro-2H-pyran-2-carboxylic acid
Molecular Formula
C25H33NO7S
Molecular Weight
491.61
API Name
Rotigotine

Chemical Information

Rotigotine glucuronide
CAS Number128464-29-9
PubChem CID71752119
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-2-carboxylic acid
Molecular FormulaC25H33NO7S
Molecular Weight491.6
XLogP1.1
Topological Polar Surface Area148
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Heavy Atom Count34
Formal Charge0
Complexity669
SMILES
CCCN(CCC1=CC=CS1)[C@H]2CCC3=C(C2)C=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C25H33NO7S/c1-2-11-26(12-10-17-6-4-13-34-17)16-8-9-18-15(14-16)5-3-7-19(18)32-25-22(29)20(27)21(28)23(33-25)24(30)31/h3-7,13,16,20-23,25,27-29H,2,8-12,14H2,1H3,(H,30,31)/t16-,20-,21-,22+,23-,25+/m0/s1
InChIKey
KIZPMKLPMDPLQT-JUHHHSNRSA-N
Chemical Structure
2D Structure
2D structure of Rotigotine glucuronide
CAS: 128464-29-9
CID: 71752119
Formula: C25H33NO7S
MW: 491.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight491.6
XLogP31.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass491.19777357
Monoisotopic Mass491.19777357
Topological Polar Surface Area148 Ų
Heavy Atom Count34
Formal Charge0
Complexity669
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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