(1S,3R,5Z,7E,9Xi,20R)-20-[(5-Hydroxy-5-Methylhexyl)Oxy]-9,10-Secopregna-5,7,10-Triene-1,3-Diol

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Properties Simple | Detailed

Formula C28H46O4
IUPAC Name (1r,3s,5z)-5-[(2e)-2-[(1s,3as,7as)-1-[(1r)-1-(5-hydroxy-5-methyl-hexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
Molecular Mass 446.662 g·mol−1
Heat of Formation -898.7 ± 16.7 kJ·mol−1
Dipole Moment 2.84 ± 1.08 D
Volume 605.49 Å 3
Surface Area 491.94 Å 2
HOMO Energy -8.31 ± 0.55 eV
LUMO Energy 3.29 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3s,5z)-5-[(2e)-2-[(1s,3as,7as)-1-[(1r)-1-(5-hydroxy-5-methyl-hexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
  • (1r,3s,5z)-5-[(2e)-2-[(1s,3as,7as)-1-[(1r)-1-(5-hydroxy-5-methyl-hexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
  • (1r,3s,5z)-5-[(2e)-2-[(1s,3as,7as)-1-[(1r)-1-(5-hydroxy-5-methylhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol
  • (1r,3s,5z)-5-[(2e)-2-[(1s,3as,7as)-1-[(1r)-1-(5-hydroxy-5-methylhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
  • (5z,7e)-(1s,3r,20r)-24a,24b-dihomo-22-oxa-9,10-seco-5,7,10(19) -cholestatrien-1,3,25-triol
  • 1alpha,25-dihydroxy-24a,24b-dihomo-22-oxa-20-epivitamin d3 / 1alpha,25-dihydroxy-24a,24b-dihomo-22-oxa-20-epicholecalciferol
  • lmst03020382
InChIKey MEJNJVYTSDEKIO-RZSWPJQSSA-N
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