(2β,3Alpha,5Alpha,6Alpha)-25-Methylergostane-2,3,6-Triyl Tris(Hydrogen Sulfate)

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Properties Simple | Detailed

Formula C29H52O12S3
IUPAC Name [(2s,3s,5s,6s,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-2,3-disulfooxy-17-[(2r,5s)-5,6,6-trimethylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
Molecular Mass 688.911 g·mol−1
Heat of Formation -2597.1 ± 16.7 kJ·mol−1
Dipole Moment 3.89 ± 1.08 D
Volume 781.79 Å 3
Surface Area 594.53 Å 2
HOMO Energy -10.37 ± 0.55 eV
LUMO Energy 2.50 ± eV
Point Group Symmetry C1
Synonyms
  • 24,25-dimethylcholestane-2,3,6-triol, tris(hydrogen sulfate), (2.beta.,3.alpha.,6.alpha.)
  • [(2s,3s,5s,6s,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-2,3-disulfooxy-17-[(1r,4s)-1,4,5,5-tetramethylhexyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
  • [(2s,3s,5s,6s,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-2,3-disulfoxy-17-[(1r,4s)-1,4,5,5-tetramethylhexyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
  • ergostane-2,3,6-triol, 25-methyl-, tris(hydrogen sulfate), (2beta,3alpha,5alpha,6alpha,24zeta)-
  • ergostane-2,3,6-triol, 25-methyl-, tris(hydrogen sulfate), 2.beta.,3.alpha.,5.alpha.,6.alpha.)-
  • halistanol trisulfate
CAS Number(s)
  • 103065-20-9
InChIKey UYXOPBYFUWYADH-APJFPIMXSA-N
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