(3β,5Alpha,20S)-Pregnane-3,20-Diyl Bis(Hydrogen Sulfate)

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Properties Simple | Detailed

Formula C21H36O8S2
IUPAC Name [(3s,5s,8r,9s,10s,13s,14s,17s)-10,13-dimethyl-17-[(1s)-1-sulfooxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Molecular Mass 480.636 g·mol−1
Heat of Formation -1675.4 ± 16.7 kJ·mol−1
Dipole Moment 3.44 ± 1.08 D
Volume 546.23 Å 3
Surface Area 426.27 Å 2
HOMO Energy -10.28 ± 0.55 eV
LUMO Energy -0.14 ± eV
Point Group Symmetry C1
Synonyms
  • 5alpha-pregnane-3beta,20alpha-diol 3,20-disulfate
  • 5alpha-pregnane-3beta,20beta-diol 3,20-disulphate
  • [(1s)-1-[(3s,5s,8r,9s,10s,13s,14s,17s)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]ethyl] hydrogen sulfate
  • [(1s)-1-[(3s,5s,8r,9s,10s,13s,14s,17s)-10,13-dimethyl-3-sulfoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]ethyl] hydrogen sulfate
  • pregnane-3,20-diol 3,20-disulfate
  • pregnane-3,20-diol, bis(hydrogen sulfate), (3beta,5alpha,20s)-
CAS Number(s)
  • 27935-53-1
InChIKey LSQGWMYMIHQKSA-ZVPCKFNKSA-N
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