(1S,3R,5Z,7E)-1-Hydroxy-9,10-Secocholesta-5,7,10-Trien-3-Yl α-D-Glucopyranosiduronic Acid

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Properties Simple | Detailed

Formula C33H44O8
IUPAC Name 6-[(1s,3z)-3-[(2e)-2-[(1r,3as,7ar)-1-[(1r,5s)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-5-oxo-cyclohexoxy]-3,4,5-trioxo-tetrahydropyran-2,6-diide-2-carboxylate
Molecular Mass 568.698 g·mol−1
Heat of Formation -1643.0 ± 16.7 kJ·mol−1
Dipole Moment 4.96 ± 1.08 D
Volume 734.93 Å 3
Surface Area 585.46 Å 2
HOMO Energy -8.69 ± 0.55 eV
LUMO Energy -0.09 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r,6s)-6-[(1r,3z,5s)-3-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylene-cyclohexoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[(1r,3z,5s)-3-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylenecyclohexoxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
  • (2s,3s,4s,5r,6s)-6-[(1r,3z,5s)-3-[(2e)-2-[(1r,3as,7ar)-7a-methyl-1-[(2r)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidene-cyclohexyl]oxy-3,4,5-trihydroxy-oxane-2-carboxylic acid
  • (2s,3s,4s,5r,6s)-6-[(1r,3z,5s)-3-[(2e)-2-[(1r,3as,7ar)-7a-methyl-1-[(2r)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
InChIKey HVQXEPIFQWOABC-IORSAUDJSA-N
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