(5R)-5-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-Dimethylhexadecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-1-Hexanesulfonic Acid

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Properties Simple | Detailed

Formula C25H44O5S
IUPAC Name (5r)-5-[(3r,5s,7r,8r,9s,10s,13r,14s,17r)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]hexane-1-sulfonic acid
Molecular Mass 456.679 g·mol−1
Heat of Formation -1264.7 ± 16.7 kJ·mol−1
Dipole Moment 3.21 ± 1.08 D
Volume 563.83 Å 3
Surface Area 446.0 Å 2
HOMO Energy -9.96 ± 0.55 eV
LUMO Energy 0.60 ± eV
Point Group Symmetry C1
Synonyms
  • (5r)-5-[(3r,5s,7r,8r,9s,10s,13r,14s,17r)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]hexane-1-sulfonic acid
  • 26,27-dinorcholestane-25-sulfonic acid, 3,7-dihydroxy-, (3alpha,5beta,7alpha)-
  • 3,7-dihydroxy-25-homocholane-25-sulfonate
  • 3alpha,7alpha-dihydroxy-25-homo-5beta-cholane-25-sulfonate
  • homocdc-sul
CAS Number(s)
  • 145523-80-4
InChIKey IANJIVUFAULQJH-SHUSUIPQSA-N
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