(+)-Tubocurarine chloride pentahydrate

• Catalog Number: ACM6989986-1
• Product Name: (+)-Tubocurarine chloride pentahydrate
• CAS: 6989-98-6
• Category: Heterocyclic Organic Compound
• 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
• 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
• Physical State: Solid
• Rotatable Bond Count: 2
• Topological Polar Surface Area: 85.6 Ų