Vecuronium | SBID = 8 | Compound | Pubchem logo

Struc Structure

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Molecular Properties

Interactions: 11
PubChem TPSA/Å2: 55.8
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP): 6.5
Hydrophilicity (Cheng XLogP3):
Charge: 1.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 5.0
Number of Stereogenic Bonds (E/Z): 0.0
Number of Stereogenic Atoms (R/S): 10.0
3D Volume/Å3: 439.7
Sum Formula: C34H57N2O4+
M / g/mol: 557.84
Complexity: 958.0
Number of Conformers: 2.0

Identifiers

  • Tags: steroid, drug, cation, typical guest, charged
  • Name: Vecuronium
  • Preferred Abbreviation: Vecuronium
  • IUPAC Name: [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-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: 86029-43-8
  • CID: 39765
  • InChiKey: BGSZAXLLHYERSY-XQIGCQGXSA-N
  • InChi: InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
  • CanoSmiles: CC(=O)OC1CC2CCC3C(C2(CC1N4CCCCC4)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]1N4CCCCC4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C