(1S,3R,5Z,7E,9Xi,20S)-20-(3-Methylbutoxy)-9,10-Secopregna-5,7,10-Triene-1,3-Diol

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Properties Simple | Detailed

Formula C26H42O3
IUPAC Name (1r,3s,5z)-5-[(2e)-2-[(1s,3as,7as)-1-[(1s)-1-isopentyloxyethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
Molecular Mass 402.610 g·mol−1
Heat of Formation -677.2 ± 16.7 kJ·mol−1
Dipole Moment 2.64 ± 1.08 D
Volume 548.25 Å 3
Surface Area 447.98 Å 2
HOMO Energy -8.61 ± 0.55 eV
LUMO Energy -0.19 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3s,5z)-5-[(2e)-2-[(1s,3as,7as)-1-[(1s)-1-isoamoxyethyl]-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-[(1s)-1-isopentyloxyethyl]-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-[(1s)-1-isopentyloxyethyl]-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)-7a-methyl-1-[(1s)-1-(3-methylbutoxy)ethyl]-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)-7a-methyl-1-[(1s)-1-(3-methylbutoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
  • (5z,7e)-(1s,3r)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol
  • 1alpha-hydroxy-22-oxavitamin d3 / 1alpha-hydroxy-22-oxacholecalciferol
  • lmst03020044
InChIKey OSURJGQBRKBWMU-JRTYMHBXSA-N
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