Chloromethyl (11β,17Alpha)-11,17-Dihydroxy-3-Oxoandrosta-1,4-Diene-17-Carboxylate

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Properties Simple | Detailed

Formula C21H27ClO5
IUPAC Name chloromethyl (8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthrene-17-carboxylate
Molecular Mass 394.889 g·mol−1
Heat of Formation -920.8 ± 16.7 kJ·mol−1
Dipole Moment 7.72 ± 1.08 D
Volume 454.32 Å 3
Surface Area 352.84 Å 2
HOMO Energy -9.74 ± 0.55 eV
LUMO Energy -0.33 ± eV
Point Group Symmetry C1
Synonyms
  • (8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthrene-17-carboxylic acid chloromethyl ester
  • (8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-3-keto-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthrene-17-carboxylic acid chloromethyl ester
  • chloromethyl (8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthrene-17-carboxylate
InChIKey YPZVAYHNBBHPTO-MXRBDKCISA-N
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Elements H C O Cl