(1S,3R,5Z,7E,23S)-1,3-Dihydroxy-23,26-Epoxy-9,10-Secocholesta-5,7,10,25(27)-Tetraen-26-One

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Properties Simple | Detailed

Formula C27H38O4
IUPAC Name (5s)-5-[(2r)-2-[(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]propyl]-3-methylene-tetrahydrofuran-2-one
Molecular Mass 426.588 g·mol−1
Heat of Formation -693.9 ± 16.7 kJ·mol−1
Dipole Moment 5.05 ± 1.08 D
Volume 552.42 Å 3
Surface Area 449.37 Å 2
HOMO Energy -8.57 ± 0.55 eV
LUMO Energy -0.22 ± eV
Point Group Symmetry C1
Synonyms
  • (23s)-1alpha-hydroxy-25,27-didehydrovitamin d3 26,23-lactone
  • (5s)-5-[(2r)-2-[(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]propyl]-3-methylene-tetrahydrofuran-2-one
  • (5s)-5-[(2r)-2-[(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]propyl]-3-methylene-2-tetrahydrofuranone
  • (5s)-5-[(2r)-2-[(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]propyl]-3-methylidene-oxolan-2-one
  • (5s)-5-[(2r)-2-[(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]propyl]-3-methylideneoxolan-2-one
  • (5z,7e)-(1s,3r,23s)-1,3-dihydroxy-9,10-seco-5,7,10(19),25(27)-cholestatetraeno-26,23-lactone
  • lmst03020599
InChIKey SAODSJHDCZTVAT-CZADFQNYSA-N
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