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Tetrabenazine Impurity 14

CAT: 1596-AR-T04624-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-T04624-01Size:10 Units
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CAS Number
1103679-62-4
Molecular Formula
C28H39NO6S
Molecular Weight
517.68
API Name
Tetrabenazine

Chemical Information

3-(((2R,3R,11bR)-2-Hydroxy-3-isobutyl-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-9-yl)oxy)propyl 4-methylbenzenesulfonate
CAS Number1103679-62-4
PubChem CID89861360
IUPAC Name3-[[(2R,3R,11bR)-2-hydroxy-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]oxy]propyl 4-methylbenzenesulfonate
Molecular FormulaC28H39NO6S
Molecular Weight517.7
XLogP4.9
Topological Polar Surface Area93.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Heavy Atom Count36
Formal Charge0
Complexity777
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCCOC2=C(C=C3[C@H]4C[C@H]([C@@H](CN4CCC3=C2)CC(C)C)O)OC
InChI
InChI=1S/C28H39NO6S/c1-19(2)14-22-18-29-11-10-21-15-28(27(33-4)16-24(21)25(29)17-26(22)30)34-12-5-13-35-36(31,32)23-8-6-20(3)7-9-23/h6-9,15-16,19,22,25-26,30H,5,10-14,17-18H2,1-4H3/t22-,25-,26-/m1/s1
InChIKey
BZEYBSIFHUGYRP-DNRSQYFGSA-N
Chemical Structure
2D Structure
2D structure of 3-(((2R,3R,11bR)-2-Hydroxy-3-isobutyl-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-9-yl)oxy)propyl 4-methylbenzenesulfonate
CAS: 1103679-62-4
CID: 89861360
Formula: C28H39NO6S
MW: 517.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight517.7
XLogP34.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Exact Mass517.24980914
Monoisotopic Mass517.24980914
Topological Polar Surface Area93.7 Ų
Heavy Atom Count36
Formal Charge0
Complexity777
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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