Tetrabenazine Impurity 15

CAT: 1299-RM-T051815-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-T051815-01Size:10 mg

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CAS Number

924854-60-4

Synonyms

(2S,3R,11bR) -3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-ol

Molecular Formula

C19H29NO3

Molecular Weight

319.45

Target Alternative Name

Tetrabenazine

Chemical Information

beta-Dihydrotetrabenazine

CAS Number	924854-60-4
PubChem CID	14580382
IUPAC Name	(2S,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
Molecular Formula	C19H29NO3
Molecular Weight	319.4
XLogP	3.2
Topological Polar Surface Area	41.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	23
Formal Charge	0
Complexity	389

SMILES

CC(C)C[C@@H]1CN2CCC3=CC(=C(C=C3[C@H]2C[C@@H]1O)OC)OC

InChI

InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17+/m1/s1

InChIKey

WEQLWGNDNRARGE-OIISXLGYSA-N

Chemical Structure

2D Structure

CAS: 924854-60-4

CID: 14580382

Formula: C19H29NO3

MW: 319.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	319.4
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	319.21474379
Monoisotopic Mass	319.21474379
Topological Polar Surface Area	41.9 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	389
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes