Rocuronium | SBID = 209 | Compound | Pubchem logo

Struc Structure

Download Image Download CDX

Molecular Properties

Interactions: 9
PubChem TPSA/Å2: 59.0
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP): 5.0
Hydrophilicity (Cheng XLogP3):
Charge: 1.0
Number of H-Bond Donors: 1.0
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: 415.5
Sum Formula: C32H53N2O4+
M / g/mol: 529.786
Complexity: 898.0
Number of Conformers: 1.0

Identifiers

  • Tags: steroid, cation, typical guest, charged
  • Name: Rocuronium
  • Preferred Abbreviation: Rocuronium
  • IUPAC Name: [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
  • CAS: 143558-00-3
  • CID: 441290
  • InChiKey: YXRDKMPIGHSVRX-OOJCLDBCSA-N
  • InChi: InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
  • CanoSmiles: CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C
  • IsoSmiles: CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C