(3β,5Alpha,6β)-5-Chloro-6-Hydroxy-16-Methylene-20-Oxopregnane-3,17-Diyl Diacetate

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Properties Simple | Detailed

Formula C26H37ClO6
IUPAC Name [(3s,5r,6r,8s,9s,10r,13s,14s,17r)-17-acetyl-17-acetyloxy-5-chloro-6-hydroxy-10,13-dimethyl-16-methylene-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
Molecular Mass 481.021 g·mol−1
Heat of Formation 205.1 ± 16.7 kJ·mol−1
Dipole Moment 3.29 ± 1.08 D
Volume 562.47 Å 3
Surface Area 423.89 Å 2
HOMO Energy -5.69 ± 0.55 eV
LUMO Energy -4.59 ± eV
Point Group Symmetry C1
Synonyms
  • 5-chloro-16-methylene-3,6,17-trihydroxypregnan-20-one-3,17-diacetate
  • 5-cmtpd
  • 5alpha-chloro-16-methylene-3beta,6beta,17alpha-trihydroxypregnan-20-one-3,17-diacetate
  • [(3s,5r,6r,8s,9s,10r,13s,14s,17r)-17-acetyl-3-acetyloxy-5-chloro-6-hydroxy-10,13-dimethyl-16-methylidene-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
  • [(3s,5r,6r,8s,9s,10r,13s,14s,17r)-3-acetoxy-17-acetyl-5-chloro-6-hydroxy-10,13-dimethyl-16-methylene-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
  • [(3s,5r,6r,8s,9s,10r,13s,14s,17r)-3-acetyloxy-5-chloro-17-ethanoyl-6-hydroxy-10,13-dimethyl-16-methylidene-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl] ethanoate
  • acetic acid [(3s,5r,6r,8s,9s,10r,13s,14s,17r)-3-acetoxy-17-acetyl-5-chloro-6-hydroxy-10,13-dimethyl-16-methylene-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl] ester
CAS Number(s)
  • 118201-17-5
InChIKey XKNHSIXSQAVVRC-ILYJYDSDSA-N
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