(2β,3Alpha,5Alpha,16β,17β)-3-Acetoxy-17-Hydroxy-2,16-Bis(1-Methyl-1-Piperidiniumyl)Androstane

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Properties Simple | Detailed

Formula C33H58N2O3++
IUPAC Name (5s,8r,9s,10s,13s,14s,16s,17r)-10,13-dimethyl-16-(1-methyl-2,3,5,6-tetrahydropyridin-1-ium-1-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-ol; 1-isocyanopent-2-yne; methanone
Molecular Mass 530.825 g·mol−1
Heat of Formation -445.8 ± 16.7 kJ·mol−1
Dipole Moment 41.57 ± 1.08 D
Volume 703.05 Å 3
Surface Area 521.58 Å 2
HOMO Energy -3.57 ± 0.55 eV
LUMO Energy 1.64 ± eV
Point Group Symmetry C1
Synonyms
  • [(2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-17-hydroxy-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
  • [(2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-17-hydroxy-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] ethanoate
  • acetic acid [(2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-17-hydroxy-10,13-dimethyl-2,16-bis(1-methyl-1-piperidin-1-iumyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl] ester
  • acetic acid [(2s,3s,5s,8r,9s,10s,13s,14s,16s,17r)-17-hydroxy-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] ester
InChIKey XQFBAGUGBNQLRT-ZZZJANDJSA-N
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