(3α,5α,20R)-20,21-Dihydroxypregnan-3-Yl Hydrogen Sulfate

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Formula C21H36O6S
IUPAC Name [(3r,5s,8r,9s,10s,13s,14s,17s)-17-[(1r)-1,2-dihydroxyethyl]-10,13-dimethyl-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 416.572 g·mol−1
Heat of Formation -1334.9 ± 16.7 kJ·mol−1
Dipole Moment 5.29 ± 1.08 D
Volume 491.68 Å 3
Surface Area 386.25 Å 2
HOMO Energy -10.21 ± 0.55 eV
LUMO Energy -0.08 ± eV
Point Group Symmetry C1
Synonyms
  • 5alpha-pregnane-3alpha,20alpha,21-triol 3-sulfate
  • [(3r,5s,8r,9s,10s,13s,14s,17s)-17-[(1r)-1,2-dihydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
  • pregnane-3,20,21-triol, 3-(hydrogen sulfate), (3alpha,5alpha,20r)-
CAS Number(s)
  • 57991-37-4
InChIKey QBAAOZMEFXIMKS-CDEKRKRLSA-N
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