(+)-Tubocurarine chloride pentahydrate

Catalog Number	ACM6989986-1
CAS Number	6989-98-6
Structure
Synonyms	Tubocurarine chloride
Molecular Weight	771.72
Molecular Formula	C37H42Cl2N2O6 · 5H2O
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
InChI Key	WMIZITXEJNQAQK-GGDSLZADSA-N
Melting Point	275-280 °C
Purity	95%+
Complexity	990
Covalently-Bonded Unit Count	8
Defined Atom Stereocenter Count	2
Exact Mass	770.2948159
Heavy Atom Count	52
Hydrogen Bond Acceptor Count	13
Hydrogen Bond Donor Count	8
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-]
Monoisotopic Mass	770.2948159
PhysicalState	Solid
Rotatable Bond Count	2
Topological Polar Surface Area	85.6 Ų

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