(2β,3Alpha,5Alpha,16β,17β)-3,17-Diacetoxy-2,16-Bis(4,4-Dimethylpiperazin-4-Ium-1-Yl)Androstane

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Properties Simple | Detailed

Formula C35H52N4O4
IUPAC Name [(2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-3-acetyloxy-16-(4-ethynyl-2,6-dihydropyrazin-6-id-1-yl)-2-(4-ethynyl-2,6-dihydropyrazin-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl] acetate
Molecular Mass 592.812 g·mol−1
Heat of Formation -55.3 ± 16.7 kJ·mol−1
Dipole Moment 3.01 ± 1.08 D
Volume 776.37 Å 3
Surface Area 574.78 Å 2
HOMO Energy -1.89 ± 0.55 eV
LUMO Energy -0.81 ± eV
Point Group Symmetry C1
Synonyms
  • [(2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-3-acetoxy-2,16-bis(4,4-dimethylpiperazin-4-ium-1-yl)-10,13-dimethyl-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-acetyloxy-2,16-bis(4,4-dimethylpiperazin-4-ium-1-yl)-10,13-dimethyl-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-acetyloxy-2,16-bis(4,4-dimethylpiperazin-4-ium-1-yl)-10,13-dimethyl-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)-3-acetoxy-2,16-bis(4,4-dimethyl-1-piperazin-4-iumyl)-10,13-dimethyl-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)-3-acetoxy-2,16-bis(4,4-dimethylpiperazin-4-ium-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl] ester
  • pipecurium
  • pipecuronium
  • piperazinium, 4,4'-((2beta,3alpha,5alpha,16beta,17beta)-3,17-bis(acetyloxy)androstane-2,16-diyl)bis(1,1-dimethyl-
InChIKey OWWLUIWOFHMHOQ-XGHATYIMSA-N
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