Valbenazine tosylate

CAT: 0926-PQC20854-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-PQC20854-01Size:5 mg

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CAS Number

1639208-54-0

Smiles

CC1=CC=C (C=C1) S (=O) (=O) O.CC1=CC=C (C=C1) S (=O) (=O) O.CC (C) CC1CN2CCC3=CC (=C (C=C3C2CC1OC (=O) C (C (C) C) N) OC) OC

Molecular Formula

C38H54N2O10S2

Molecular Weight

763 g/mol

Controlled

Chemical Information

Valbenazine tosylate

See also: Valbenazine (has active moiety).

CAS Number	1639208-54-0
PubChem CID	92042922
IUPAC Name	[(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoate;bis(4-methylbenzenesulfonic acid)
Molecular Formula	C38H54N2O10S2
Molecular Weight	763.0
Topological Polar Surface Area	200
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	10
Heavy Atom Count	52
Formal Charge	0
Complexity	776

SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)C[C@@H]1CN2CCC3=CC(=C(C=C3[C@H]2C[C@H]1OC(=O)[C@H](C(C)C)N)OC)OC

InChI

InChI=1S/C24H38N2O4.2C7H8O3S/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4;2*1-6-2-4-7(5-3-6)11(8,9)10/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3;2*2-5H,1H3,(H,8,9,10)/t17-,19-,20-,23+;;/m1../s1

InChIKey

BXGKAGLZHGYAMW-TZYFFPFWSA-N

Chemical Structure

2D Structure

CAS: 1639208-54-0

CID: 92042922

Formula: C38H54N2O10S2

MW: 763.0

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	763.0
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	10
Exact Mass	762.32198827
Monoisotopic Mass	762.32198827
Topological Polar Surface Area	200 Å²
Heavy Atom Count	52
Formal Charge	0
Complexity	776
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

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