(+)-Tubocurarine chloride hydrochloride pentahydrate, ACh receptor antagonist

Key facts

CAS number

6989-98-6

Purity

>99%

Form

Solid

form

Source

Chondrodendron tomentosum

Molecular weight

771.7 Da

Molecular formula

C₃₇H₅₂Cl₂N₂O₁₁

PubChem

23422

Nature

Native

Solubility

Soluble in water to 50 mM

Biochemical name

(+)-Tubocurarine chloride pentahydrate

Biological description

Nicotinic acetylcholine receptor competitive antagonist. Muscle relaxant, can be used to induce neuromuscular paralysis.

Canonical smiles

CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC.O.O.O.O.O.Cl.[Cl-]

Isomeric smiles

CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC.O.O.O.O.O.Cl.[Cl-]

InChi

InChI=1S/C37H40N2O6.2ClH.5H2O/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33;;;;;;;/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41);2*1H;5*1H2/t28-,29+;;;;;;;/m0......./s1

InChiKey

WMIZITXEJNQAQK-GGDSLZADSA-N

IUPAC Name

(1S,16R)-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol;chloride;pentahydrate;hydrochloride