(3β,5Alpha,6Alpha,7β,8Alpha,9β,20S,24S,28R)-3,6,7,28-Tetrahydroxystigmastan-15-One

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Formula C29H50O5
IUPAC Name (3s,5s,6r,7r,8s,9r,10r,13r,14s,17r)-3,6,7-trihydroxy-17-[(1s,4s)-4-[(1r)-1-hydroxyethyl]-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one
Molecular Mass 478.704 g·mol−1
Heat of Formation -1265.8 ± 16.7 kJ·mol−1
Dipole Moment 6.57 ± 1.08 D
Volume 620.11 Å 3
Surface Area 466.94 Å 2
HOMO Energy -9.86 ± 0.55 eV
LUMO Energy 3.77 ± eV
Point Group Symmetry C1
Synonyms
  • (3beta,6alpha,7beta,8xi,9xi,14xi,24xi)-3,6,7,28-tetrahydroxystigmastan-15-one
  • (3s,5s,6r,7r,8s,9r,10r,13r,14s,17r)-3,6,7-trihydroxy-17-[(1s,4s)-4-(1-hydroxyethyl)-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one
  • (3s,5s,6r,7r,8s,9r,10r,13r,14s,17r)-3,6,7-trihydroxy-17-[(1s,4s)-4-(1-hydroxyethyl)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one
  • (3s,5s,6r,7r,8s,9r,10r,13r,14s,17r)-3,6,7-trihydroxy-17-[(2s,5s)-5-(1-hydroxyethyl)-6-methyl-heptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-one
  • 3,6,7-trihydroxy-17-[4-(1-hydroxy-ethyl)-1,5-dimethyl-hexyl]-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-15-one
  • clathriol
InChIKey LRBORSRGSBLHKA-LZOAXQNASA-N
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