Cas no 97473-92-2 (1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-5-ethyl-5-hydroxy-1-methylheptyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-,(1R,3S,5Z)-)

1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-5-ethyl-5-hydroxy-1-methylheptyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-,(1R,3S,5Z)- structure
97473-92-2 structure
Product Name:1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-5-ethyl-5-hydroxy-1-methylheptyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-,(1R,3S,5Z)-
CAS No:97473-92-2
MF:C29H48O3
MW:444.689629554749
CID:811020
PubChem ID:9547527
Update Time:2025-04-19

1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-5-ethyl-5-hydroxy-1-methylheptyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-,(1R,3S,5Z)- Chemical and Physical Properties

Names and Identifiers

    • 1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-5-ethyl-5-hydroxy-1-methylheptyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-,(1R,3S,5Z)-
    • (1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aS)-1-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
    • 1,25-dihydroxy-26,27-dimethylcholecalciferol
    • (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
    • (5Z,7E)-(1S,3R)-26,27-dimethyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
    • 97473-92-2
    • SCHEMBL10722956
    • 1alpha,25-dihydroxy-26,27-dimethylvitamin D3 / 1alpha,25-dihydroxy-26,27-dimethylcholecalciferol
    • 26,27-Dinor-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol, 25,25-diethyl-, (1alpha,3beta,5Z,7E)-
    • 26,27-Dimethylcalcitriol
    • 1,25-Dihydroxy-26,27-dimethylvitamin D3
    • LMST03020420
    • Inchi： 1S/C29H48O3/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(30)19-27(31)21(23)4/h12-13,20,24-27,30-32H,4,6-11,14-19H2,1-3,5H3/b22-12+,23-13-/t20-,24-,25-,26+,27+,28-/m1/s1
    • InChI Key： SVILWCIGEZESEP-KBNXZVMKSA-N
    • SMILES： OC(CC)(CC)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C(=C)[C@H](C[C@@H](C\3)O)O)/CCC[C@]12C

Computed Properties

  • Exact Mass: 444.360345
  • Monoisotopic Mass: 444.360345
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 32
  • Rotatable Bond Count: 8
  • Complexity: 716
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 6
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 2
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 60.7
  • XLogP3: 6.1

Experimental Properties

  • Density: 1.04
  • Boiling Point: 586.2°Cat760mmHg
  • Flash Point: 242.4°C
  • Refractive Index: 1.542

1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-5-ethyl-5-hydroxy-1-methylheptyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-,(1R,3S,5Z)- Related Literature

Related Categories

97473-92-2 (1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-5-ethyl-5-hydroxy-1-methylheptyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-,(1R,3S,5Z)-) Related Products

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