(1R,3R,7E,14β,17β)-17-[(2R)-6-Hydroxy-6-Methyl-4-Heptyn-2-Yl]-9,10-Secoestra-5,7-Diene-1,3-Diol

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Formula C26H40O3
IUPAC Name (1r,3r)-5-[(2e)-2-[(1r,3ar,7ar)-1-[(1r)-5-hydroxy-1,5-dimethyl-hex-3-ynyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
Molecular Mass 400.594 g·mol−1
Heat of Formation -563.8 ± 16.7 kJ·mol−1
Dipole Moment 2.45 ± 1.08 D
Volume 546.73 Å 3
Surface Area 429.51 Å 2
HOMO Energy -8.71 ± 0.55 eV
LUMO Energy 0.30 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3r)-5-[(2e)-2-[(1r,3ar,7ar)-1-[(1r)-5-hydroxy-1,5-dimethyl-hex-3-ynyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
  • (1r,3r)-5-[(2e)-2-[(1r,3ar,7ar)-1-[(1r)-5-hydroxy-1,5-dimethylhex-3-ynyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
  • (1r,3r)-5-[(2e)-2-[(1r,3ar,7ar)-1-[(2r)-6-hydroxy-6-methyl-hept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
  • (1r,3r)-5-[(2e)-2-[(1r,3ar,7ar)-1-[(2r)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
InChIKey HHGRMHMXKPQNGF-WNSNRMDMSA-N
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