(1S,3R,5Z,7Z,23S,25R)-9,10-Secocholesta-5,7,10-Triene-1,3,23,25,26-Pentol

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Properties Simple | Detailed

Formula C27H42O5
IUPAC Name (3z)-3-[(2z)-2-[(1r,3as,7ar)-7a-methyl-1-[(1r,3s,5r)-3,5,6-trihydroxy-1,5-dimethyl-hexyl]-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-2-methylene-5-oxo-hexanal
Molecular Mass 446.619 g·mol−1
Heat of Formation -1103.0 ± 16.7 kJ·mol−1
Dipole Moment 5.46 ± 1.08 D
Volume 589.08 Å 3
Surface Area 462.13 Å 2
HOMO Energy -9.00 ± 0.55 eV
LUMO Energy 3.11 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,4s,6r)-6-[(1r,3as,4z,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]-2-methyl-heptane-1,2,4-triol
  • (2r,4s,6r)-6-[(1r,3as,4z,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]-2-methylheptane-1,2,4-triol
  • (2r,4s,6r)-6-[(1r,3as,4z,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]-2-methyl-heptane-1,2,4-triol
  • (2r,4s,6r)-6-[(1r,3as,4z,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]-2-methylheptane-1,2,4-triol
  • 1,23,25,26-tetrahydroxyvitamin d3
  • 1alpha,23,25,26-tetrahydroxyvitamin d3
CAS Number(s)
  • 100634-18-2
InChIKey QDZSTMXTBPCCGE-NMXSSONZSA-N
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