(3S,5Z,7E,9Xi,13α,14Beta)-3-Hydroxy-9,10-Secopregna-5,7,10-Trien-20-One

Molecule SVG Image

Properties Simple | Detailed

Formula C21H30O2
IUPAC Name 1-[(1s,3ar,4e,7ar)-4-[(2z)-2-[(5s)-5-hydroxy-2-methylene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]ethanone
Molecular Mass 314.462 g·mol−1
Heat of Formation -393.9 ± 16.7 kJ·mol−1
Dipole Moment 2.17 ± 1.08 D
Volume 415.9 Å 3
Surface Area 345.63 Å 2
HOMO Energy -8.55 ± 0.55 eV
LUMO Energy 0.15 ± eV
Point Group Symmetry C1
Synonyms
  • 1-[(1s,3ar,4e,7ar)-4-[(2z)-2-[(5s)-5-hydroxy-2-methylene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]ethanone
  • 1-[(1s,3ar,4e,7ar)-4-[(2z)-2-[(5s)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]ethanone
  • 1-[(1s,3ar,4e,7ar)-4-[(2z)-2-[(5s)-5-hydroxy-2-methylidene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]ethanone
  • 1-[(1s,3ar,4e,7ar)-4-[(2z)-2-[(5s)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]ethanone
  • 20-oxopregnacalciferol
  • 3beta-hydroxy-9,10-secopregna-5,7,10(19)-triene-20-one
  • ethanone, 1-(octahydro-4-((5-hydroxy-2-methylenecyclohexylidene)ethylidene)-7a-methyl-1h-inden-1-yl)-, (1s-(1alpha,3abeta,4e(1z,5r*),7aalpha))-
CAS Number(s)
  • 86120-56-1
InChIKey PXXHJWCVGKGOFV-LQSHBAOPSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O