(1R,3S,5E)-5-[(2E)-2-{(1R,3As,7Ar)-1-[(2R)-4-Hydroxy-2-Butanyl]-7A-Methyloctahydro-4H-Inden-4-Ylidene}Ethylidene]-4-Methylene-1,3-Cyclohexanediol

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Properties Simple | Detailed

Formula C23H36O3
IUPAC Name (1r,3s,5e)-5-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-3-hydroxy-1-methyl-propyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
Molecular Mass 360.530 g·mol−1
Heat of Formation -628.6 ± 16.7 kJ·mol−1
Dipole Moment 2.08 ± 1.08 D
Volume 480.74 Å 3
Surface Area 390.56 Å 2
HOMO Energy -9.19 ± 0.55 eV
LUMO Energy 0.23 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,3s,5e)-5-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-3-hydroxy-1-methyl-propyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
  • (1r,3s,5e)-5-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-3-hydroxy-1-methylpropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol
  • (1r,3s,5e)-5-[(2e)-2-[(1r,3as,7ar)-1-[(2r)-4-hydroxybutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
  • (1r,3s,5e)-5-[(2e)-2-[(1r,3as,7ar)-1-[(2r)-4-hydroxybutan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
  • 1,23-dihydroxy-24,25,26,27-tetranorvitamin d3
  • 1,23-dtnv-d3
  • 24-nor-9,10-secochola-5,7,10(19)-triene-1,3,23-triol, (1alpha,3beta,5z,7e)-
CAS Number(s)
  • 97903-37-2
InChIKey QKSLGXKBRJBRQD-PYXJWTCMSA-N
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