Butyl (1S,3R,5Z,7E,22E,24R)-1,3,24-Trihydroxy-26,27-Cyclo-9,10-Secocholesta-5,7,10,22-Tetraene-25-Carboxylate

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Properties Simple | Detailed

Formula C32H48O5
IUPAC Name formaldehyde; 4-[(2z)-5-[5-hydroxy-3-(2-hydroxyethynyl)penta-1,4-diynyl]-9-methylene-cyclonon-2-en-7-yn-1-yl]-1-[2-(oxomethylene)cyclopropyl]pent-4-en-2-yn-1-one
Molecular Mass 512.721 g·mol−1
Heat of Formation -908.7 ± 16.7 kJ·mol−1
Dipole Moment 3.52 ± 1.08 D
Volume 683.94 Å 3
Surface Area 550.1 Å 2
HOMO Energy -8.69 ± 0.55 eV
LUMO Energy -0.35 ± eV
Point Group Symmetry C1
Synonyms
  • 1-[(e,1r,4r)-4-[(1r,3as,4e,7ar)-4-[(2z)-2-[(3s,5r)-3,5-dihydroxy-2-methylene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]-1-hydroxy-pent-2-enyl]cyclopropane-1-carboxylic acid butyl ester
  • 1-[(e,1r,4r)-4-[(1r,3as,4e,7ar)-4-[(2z)-2-[(3s,5r)-3,5-dihydroxy-2-methylenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]-1-hydroxypent-2-enyl]-1-cyclopropanecarboxylic acid butyl ester
  • butyl 1-[(e,1r,4r)-4-[(1r,3as,4e,7ar)-4-[(2z)-2-[(3s,5r)-3,5-dihydroxy-2-methylene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]-1-hydroxy-pent-2-enyl]cyclopropane-1-carboxylate
  • butyl 1-[(e,1r,4r)-4-[(1r,3as,4e,7ar)-4-[(2z)-2-[(3s,5r)-3,5-dihydroxy-2-methylidene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]-1-hydroxy-pent-2-enyl]cyclopropane-1-carboxylate
  • butyl 1-[(e,1r,4r)-4-[(1r,3as,4e,7ar)-4-[(2z)-2-[(3s,5r)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate
InChIKey SPARTCPUGRJFRS-PBDCIXLPSA-N
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