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Valbenazine tosylate

CAT: 0607-C6429-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-C6429-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1639208-54-0
Product Name Alternative
(S)-(2R,3R,11bR)-3-isobutyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-yl 2-amino-3-methylbutanoate bis(4-methylbenzenesulfonate)
Sequence
NBI-98854
Purity
0.9967
Solubility
insoluble in EtOH; insoluble in H2O; ≥64.1 mg/mL in DMSO
Smiles
CC(C)C[C@@H]1CN2[C@](C3=CC(OC)=C(OC)C=C3CC2)([H])C[C@H]1OC([C@@H](N)C(C)C)=O.CC4=CC=C(S(O)(=O)=O)C=C4.CC5=CC=C(S(O)(=O)=O)C=C5
Molecular Formula
C38H54N2O10S2
Molecular Weight
762.97
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Valbenazine tosylate

See also: Valbenazine (has active moiety).

CAS Number1639208-54-0
PubChem CID92042922
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 FormulaC38H54N2O10S2
Molecular Weight763.0
Topological Polar Surface Area200
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Heavy Atom Count52
Formal Charge0
Complexity776
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
2D structure of Valbenazine tosylate
CAS: 1639208-54-0
CID: 92042922
Formula: C38H54N2O10S2
MW: 763.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight763.0
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Exact Mass762.32198827
Monoisotopic Mass762.32198827
Topological Polar Surface Area200 Ų
Heavy Atom Count52
Formal Charge0
Complexity776
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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