(3R)-3-[(1R,3As,4E,7Ar)-4-{(2Z)-2-[(3R,5S)-3,5-Dihydroxy-2-Methylenecyclohexylidene]Ethylidene}-7A-Methyloctahydro-1H-Inden-1-Yl]Butanoic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C23H34O4
IUPAC Name (3r)-3-[(1r,3as,4e,7ar)-4-[(2z)-2-[(3r,5s)-3,5-dihydroxy-2-methylene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]butanoic acid
Molecular Mass 374.514 g·mol−1
Heat of Formation -824.6 ± 16.7 kJ·mol−1
Dipole Moment 4.18 ± 1.08 D
Volume 480.89 Å 3
Surface Area 389.17 Å 2
HOMO Energy -8.87 ± 0.55 eV
LUMO Energy 0.05 ± eV
Point Group Symmetry C1
Synonyms
  • (3r)-3-[(1r,3as,4e,7ar)-4-[(2z)-2-[(3r,5s)-3,5-dihydroxy-2-methylene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]butanoic acid
  • (3r)-3-[(1r,3as,4e,7ar)-4-[(2z)-2-[(3r,5s)-3,5-dihydroxy-2-methylene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]butyric acid
  • (3r)-3-[(1r,3as,4e,7ar)-4-[(2z)-2-[(3r,5s)-3,5-dihydroxy-2-methylenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]butanoic acid
  • (3r)-3-[(1r,3as,4e,7ar)-4-[(2z)-2-[(3r,5s)-3,5-dihydroxy-2-methylidene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]butanoic acid
  • (3r)-3-[(1r,3as,4e,7ar)-4-[(2z)-2-[(3r,5s)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-1-yl]butanoic acid
  • 1alpha,3beta-dihydroxy-24-nor-9,10-seco-5,7,10(19)-cholatrien-23-oic acid
  • 1alpha-hydroxy-23-carboxytetranorvitamin d
  • 24-nor-9,10-secochola-5,7,10(19)-trien-23-oic acid, 1,3-dihydroxy-, (1alpha,3beta,5z,7e)-
  • calcitroic acid
CAS Number(s)
  • 71204-89-2
InChIKey MBLYZRMZFUWLOZ-FEUSBDLHSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O