(11β)-11,17-Dihydroxy-3,20-Dioxopregna-1,4-Dien-21-Yl Dihydrogen Phosphate

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Properties Simple | Detailed

Formula C21H29O8P
IUPAC Name [2-[(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]phenanthren-17-yl]-2-oxo-ethyl] dihydrogen phosphate
Molecular Mass 440.424 g·mol−1
Heat of Formation -1704.3 ± 16.7 kJ·mol−1
Dipole Moment 9.50 ± 1.08 D
Volume 493.11 Å 3
Surface Area 386.43 Å 2
HOMO Energy -9.63 ± 0.55 eV
LUMO Energy -0.90 ± eV
Point Group Symmetry C1
Synonyms
  • [2-[(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]phenanthren-17-yl]-2-oxo-ethyl] dihydrogen phosphate
  • [2-[(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]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
  • [2-[(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]phenanthren-17-yl]-2-keto-ethyl] dihydrogen phosphate
InChIKey JDOZJEUDSLGTLU-VWUMJDOOSA-N
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