(1S,3S,5Z,7E)-1-(Hydroxymethyl)-9,10-Secocholesta-5,7,10-Triene-3,25-Diol

Molecule SVG Image

Properties Simple | Detailed

Formula C28H46O3
IUPAC Name (1s,3z,5s)-3-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-5-(hydroxymethyl)-4-methylene-cyclohexanol
Molecular Mass 430.663 g·mol−1
Heat of Formation -753.7 ± 16.7 kJ·mol−1
Dipole Moment 2.30 ± 1.08 D
Volume 589.76 Å 3
Surface Area 464.69 Å 2
HOMO Energy -8.48 ± 0.55 eV
LUMO Energy 0.18 ± eV
Point Group Symmetry C1
Synonyms
  • (1s)-25-hydroxy-1-(hydroxymethyl)vitamin d3 / (1s)-25-hydroxy-1-(hydroxymethyl)cholecalciferol
  • (1s,3z,5s)-3-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylene-5-methylol-cyclohexan-1-ol
  • (1s,3z,5s)-3-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-5-(hydroxymethyl)-4-methylene-cyclohexan-1-ol
  • (1s,3z,5s)-3-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-5-(hydroxymethyl)-4-methylene-1-cyclohexanol
  • (1s,3z,5s)-3-[(2e)-2-[(1r,3as,7ar)-1-[(2r)-6-hydroxy-6-methyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-5-(hydroxymethyl)-4-methylidene-cyclohexan-1-ol
  • (1s,3z,5s)-3-[(2e)-2-[(1r,3as,7ar)-1-[(2r)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-5-(hydroxymethyl)-4-methylidenecyclohexan-1-ol
  • (5z,7e)-(1s,3s)-1-(hydroxymethyl)-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol
  • 1-hmhv d3
  • 1alpha-(hydroxymethyl)-25-hydroxyvitamin d3
  • 9,10-secocholesta-5,7,10(19)-triene-3,25-diol, 1-(hydroxymethyl)-, (1alpha,3beta,5z,7e)-
  • lmst03020341
CAS Number(s)
  • 142508-67-6
InChIKey PHNIFGLIGXOIQV-PNPXQVCKSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O