(2S,3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-Hepten-2-Yl]-10,13-Dimethylhexadecahydro-1H-Cyclopenta[A]Phenanthrene-2,3-Diyl Bis(Hydrogen Sulfate)

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Properties Simple | Detailed

Formula C26H44O8S2
IUPAC Name [(2s,3s,5s,8r,9s,10s,13r,14s,17r)-10,13-dimethyl-17-[(1r)-1-methylhex-5-enyl]-2-sulfooxy-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 548.753 g·mol−1
Heat of Formation -1687.8 ± 16.7 kJ·mol−1
Dipole Moment 5.64 ± 1.08 D
Volume 647.68 Å 3
Surface Area 503.75 Å 2
HOMO Energy -10.10 ± 0.55 eV
LUMO Energy -1.02 ± eV
Point Group Symmetry C1
Synonyms
  • 27-norcholest-25-ene-2,3-diol, disulfate, (2beta,3alpha,5alpha)-
  • [(2s,3s,5s,8r,9s,10s,13r,14s,17r)-10,13-dimethyl-17-[(1r)-1-methylhex-5-enyl]-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-2-yl] hydrogen sulfate
  • [(2s,3s,5s,8r,9s,10s,13r,14s,17r)-10,13-dimethyl-17-[(1r)-1-methylhex-5-enyl]-3-sulfoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-2-yl] hydrogen sulfate
  • [(2s,3s,5s,8r,9s,10s,13r,14s,17r)-17-[(2r)-hept-6-en-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-2-yl] hydrogen sulfate
  • halistanol disulfate b
CAS Number(s)
  • 176666-83-4
InChIKey LAZSRKWQJGJJAW-AMIYGGGRSA-N
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