Pancuronium | SBID = 9 | Compound | Pubchem logo

Struc Structure

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Molecular Properties

Interactions: 11
PubChem TPSA/Å2: 52.6
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP): 6.6
Hydrophilicity (Cheng XLogP3):
Charge: 2.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 4.0
Number of Stereogenic Bonds (E/Z): 0.0
Number of Stereogenic Atoms (R/S): 10.0
3D Volume/Å3: 451.0
Sum Formula: C35H60N2O4+2
M / g/mol: 572.875
Complexity: 1000.0
Number of Conformers: 3.0

Identifiers

  • Tags: steroid, cation, typical guest, charged, drug
  • Name: Pancuronium
  • Preferred Abbreviation: Pancuronium
  • IUPAC Name: [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
  • CAS: 16974-53-1
  • CID: 441289
  • InChiKey: GVEAYVLWDAFXET-XGHATYIMSA-N
  • InChi: InChI=1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1
  • CanoSmiles: CC(=O)OC1CC2CCC3C(C2(CC1[N+]4(CCCCC4)C)C)CCC5(C3CC(C5OC(=O)C)[N+]6(CCCCC6)C)C
  • IsoSmiles: CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]4(CCCCC4)C)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C