(1S)-1-[(8R,9S,10S,13S,14S)-13-Methyl-3,6,17-Trioxo-1,2,3,6,7,8,9,11,12,13,14,15,16,17-Tetradecahydro-10H-Cyclopenta[A]Phenanthren-10-Yl]-2-Propyn-1-Yl Acetate

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Properties Simple | Detailed

Formula C23H26O5
IUPAC Name [(1s)-1-[(8r,9s,10s,13s,14s)-13-methyl-3,6,17-trioxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-10-yl]prop-2-ynyl] acetate
Molecular Mass 382.450 g·mol−1
Heat of Formation -650.9 ± 16.7 kJ·mol−1
Dipole Moment 2.59 ± 1.08 D
Volume 442.86 Å 3
Surface Area 344.63 Å 2
HOMO Energy -9.93 ± 0.55 eV
LUMO Energy -0.89 ± eV
Point Group Symmetry C1
Synonyms
  • [(1s)-1-[(8r,9s,10s,13s,14s)-13-methyl-3,6,17-trioxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-10-yl]prop-2-ynyl] acetate
  • [(1s)-1-[(8r,9s,10s,13s,14s)-13-methyl-3,6,17-trioxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-10-yl]prop-2-ynyl] ethanoate
  • acetic acid [(1s)-1-[(8r,9s,10s,13s,14s)-13-methyl-3,6,17-trioxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-10-yl]prop-2-ynyl] ester
  • acetic acid [(1s)-1-[(8r,9s,10s,13s,14s)-3,6,17-triketo-13-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-10-yl]prop-2-ynyl] ester
InChIKey OTBPDDRBTVTJBK-BGHDJBMGSA-N
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