24-Nor-9,10-Secochola-5,7,10(19)-Trien-23-Oic Acid, 1,3-Dihydroxy-, (1α,3Beta,5Z,7E)-

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Properties Simple | Detailed

Formula C23H34O4
IUPAC Name (3r)-3-[(1r,3as,4e,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]butanoic acid
Molecular Mass 374.514 g·mol−1
Heat of Formation -823.3 ± 16.7 kJ·mol−1
Dipole Moment 2.56 ± 1.08 D
Volume 479.69 Å 3
Surface Area 396.05 Å 2
HOMO Energy -8.76 ± 0.55 eV
LUMO Energy -0.03 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,3r,5z,7e)-1,3-dihydroxy-24-nor-9,10-secochola-5,7,10(19)-trien-23-oic acid
  • (3r)-3-[(1r,3as,4e,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]butanoic acid
  • (3r)-3-[(1r,3as,4e,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]butyric acid
  • (3r)-3-[(1r,3as,4e,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]butanoic acid
  • (3r)-3-[(1r,3as,4e,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]butanoic acid
  • (3r)-3-[(1r,3as,4e,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]butanoic acid
  • (5z,7e)-(1s,3r)-1,3-dihydroxy-24-nor- 9,10-seco-5,7,10(19)-cholatrien-23-oic acid
  • 1alpha-hydroxy-24,25,26,27-tetranorvitamin d3 23-carboxylic acid
  • 1alpha-hydroxy-24,25,26,27-tetranorvitamin d3 23-carboxylic acid / calcitroic acid
  • lmst03020013
InChIKey MBLYZRMZFUWLOZ-ZTIKAOTBSA-N
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