(1R,2Z,3R,5E,7E,9α,17Beta)-9-Allyl-2-(2-Hydroxyethylidene)-17-[(2R)-6-Hydroxy-6-Methyl-2-Heptanyl]-9,10-Secoestra-5,7-Diene-1,3-Diol

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Properties Simple | Detailed

Formula C31H50O4
IUPAC Name (1r,3r)-5-[(2e)-2-[(1r,3ar,5s,7ar)-5-allyl-1-[(1r)-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol
Molecular Mass 486.726 g·mol−1
Heat of Formation -888.8 ± 16.7 kJ·mol−1
Dipole Moment 6.47 ± 1.08 D
Volume 659.97 Å 3
Surface Area 537.18 Å 2
HOMO Energy -8.76 ± 0.55 eV
LUMO Energy 0.13 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3r)-5-[(2e)-2-[(1r,3ar,5s,7ar)-1-[(2r)-6-hydroxy-6-methyl-heptan-2-yl]-7a-methyl-5-prop-2-enyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol
  • (1r,3r)-5-[(2e)-2-[(1r,3ar,5s,7ar)-5-allyl-1-[(1r)-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol
  • (1r,3r)-5-[(2e)-2-[(1r,3ar,5s,7ar)-5-allyl-1-[(1r)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol
InChIKey VQPYCEUJPLIUFQ-ZVOFGSMJSA-N
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