(1S,3R,5Z,7Z,22E)-9,10-Secoergosta-5,7,10,22-Tetraene-1,3,24,25,28-Pentol

Molecule SVG Image

Properties Simple | Detailed

Formula C28H44O5
IUPAC Name (2s)-2-[(e,3r)-3-[(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]but-1-enyl]-3-methylbutane-1,2,3-triol
Molecular Mass 460.646 g·mol−1
Heat of Formation -1027.4 ± 16.7 kJ·mol−1
Dipole Moment 6.31 ± 1.08 D
Volume 606.51 Å 3
Surface Area 464.05 Å 2
HOMO Energy -8.90 ± 0.55 eV
LUMO Energy 3.22 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[(e,3r)-3-[(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]but-1-enyl]-3-methyl-butane-1,2,3-triol
  • (2s)-2-[(e,3r)-3-[(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]but-1-enyl]-3-methylbutane-1,2,3-triol
  • (2s)-2-[(e,3r)-3-[(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]but-1-enyl]-3-methyl-butane-1,2,3-triol
  • 1,24,25,28-tetrahydroxyergocalciferol
  • 1,24,25,28-tetrahydroxyvitamin d2
CAS Number(s)
  • 103305-10-8
InChIKey SANQIAQVFWELQI-SCSNUEKESA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O