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  2. 130447-37-9
1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S)- | 130447-37-9

Product name:1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S)-

CAS No:130447-37-9
MF:C26H44O3
MW:404.62576
CID:152263
PubChem ID:9547326
Names and Identifiers
  • 1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S)-
  • (1R,3R)-5-[(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]cyclohexane-1,3-diol
  • 1,25-dihydroxy-19-norvitamin D3
  • 1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-...
  • 1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethyl
  • 19-NORCALCITROL
  • (7E)-(1R,3R)-19-nor-9,10-seco-5,7-cholestadiene-1,3,25-triol
  • 19-Nor-22(E)
  • 19-Nor-9,10-secocholesta-5,7-diene-1,3,25-triol, (1alpha,3beta,7E)-
  • 1alpha,25-(OH)2-19-Nor-vitamin D3
  • 1alpha,25-dihydroxy-19-norcholecalciferol
  • 1alpha,25-dihydroxy-19-norvitamin D3
  • 20-Epi-19-nor-1,25-(OH)2 D3
  • CHEMBL119386
  • Ro 27-5256
  • 1,3-cis-25-Dihydroxy-19-norvitamin D3
  • LMST03020074
  • 1alpha,25-dihydroxy-19-norvitamin D3 / 1alpha,25-dihydroxy-19-norcholecalciferol
  • UNII-K5ZM856PSA
  • SCHEMBL12047912
  • 130447-37-9
  • 19-NOR-1.ALPHA.,25-DIHYDROXYVITAMIN D3
  • PKFBWEUIKKCWEW-WEZTXPJVSA-N
  • 1,25-Dihydroxy-19-norvitamin D3
  • K5ZM856PSA
  • 19-Nor-vitamin D
  • 1,3-CYCLOHEXANEDIOL, 5-((2E)-2-((1R,3AS,7AR)-OCTAHYDRO-1-((1R)-5-HYDROXY-1,5-DIMETHYLHEXYL)-7A-METHYL-4H-INDEN-4-YLIDENE)ETHYLIDENE)-, (1R,3S)-
  • 19-Norcalcitrol
  • InChIKey:PKFBWEUIKKCWEW-WEZTXPJVSA-N
  • Inchi:InChI=1S/C26H44O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,5-8,11-17H2,1-4H3/b20-10+/t18-,21-,22-,23-,24+,26-/m1/s1
  • SMILES:C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@H](C[C@@H](C3)O)O)/CCC[C@]12C
Chemical and Physical Properties

Computed Properties

  • Exact Mass: 404.329045
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 3
  • Rotatable Bond Count: 6
  • Monoisotopic Mass: 404.329045
  • Heavy Atom Count: 29
  • Complexity: 607
  • Isotope Atom Count: 0
  • Defined Atom Stereocenter Count: 6
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Covalently-Bonded Unit Count: 1
  • XLogP3: 5.2
  • Topological Polar Surface Area: 60.7

Experimental Properties

  • LogP: 5.53860
  • PSA: 60.69000
  • Refractive Index: 1.603
  • Boiling Point: 552°C at 760 mmHg
  • Flash Point: 234.1°C
  • Density: 1.121
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