Tubocurarine | SBID = 429 | Compound | Pubchem logo

Struc Structure

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Molecular Properties

Interactions: 2
PubChem TPSA/Å2: 80.6
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP): 6.0
Hydrophilicity (Cheng XLogP3):
Charge: 1.0
Number of H-Bond Donors: 2.0
Number of H-Bond Acceptors: 7.0
Number of Stereogenic Bonds (E/Z): 0.0
Number of Stereogenic Atoms (R/S): 2.0
3D Volume/Å3: 473.0
Sum Formula: C37H41N2O6+
M / g/mol: 609.743
Complexity: 990.0
Number of Conformers: 10.0

Identifiers

  • Tags: drug, cation, typical guest, charged
  • Name: Tubocurarine
  • Preferred Abbreviation: Tubocurarine
  • 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
  • CAS: 57-95-4
  • CID: 6000
  • InChiKey: JFJZZMVDLULRGK-URLMMPGGSA-O
  • InChi: InChI=1S/C37H40N2O6/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)/p+1/t28-,29+/m0/s1
  • CanoSmiles: 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
  • IsoSmiles: 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