Rocuronium

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Properties Simple | Detailed

Formula C32H53N2O4+
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
Molecular Mass 529.774 g·mol−1
Heat of Formation 4613.0 ± 16.7 kJ·mol−1
Dipole Moment 7.88 ± 1.08 D
Volume 508.69 Å 3
Surface Area 433.98 Å 2
HOMO Energy -9.30 ± 0.55 eV
LUMO Energy -2.76 ± eV
Point Group Symmetry C1
Synonyms
  • [(2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-16-(1-allylpyrrolidin-1-ium-1-yl)-3-hydroxy-10,13-dimethyl-2-morpholino-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl] acetate
  • [(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] ethanoate
  • acetic acid [(2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-16-(1-allyl-1-pyrrolidin-1-iumyl)-3-hydroxy-10,13-dimethyl-2-morpholino-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl] ester
  • acetic acid [(2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-16-(1-allylpyrrolidin-1-ium-1-yl)-3-hydroxy-10,13-dimethyl-2-morpholino-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl] ester
CAS Number(s)
  • 143558-00-3
InChIKey YXRDKMPIGHSVRX-OOJCLDBCSA-N
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