Cas no 128312-71-0 (1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-6-ethyl-6-hydroxy-1-methyloctyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-,(1R,3S,5Z)-)

1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-6-ethyl-6-hydroxy-1-methyloctyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-,(1R,3S,5Z)- structure
128312-71-0 structure
Product Name:1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-6-ethyl-6-hydroxy-1-methyloctyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-,(1R,3S,5Z)-
CAS No:128312-71-0
MF:C30H50O3
MW:458.716209888458
CID:154178
PubChem ID:9547569
Update Time:2025-04-19

1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-6-ethyl-6-hydroxy-1-methyloctyl]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)-6-ethyl-6-hydroxy-1-methyloctyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-,(1R,3S,5Z)-
    • (1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-(7-ethyl-7-hydroxynonan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
    • 1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-6-ethyl-6-hydroxy-1-methyloctyl]octahydro-...
    • 1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-6-ethyl-6-hydroxy-1-methyloctyl]octahydro-7a-methyl-4H-inden-4-ylidene]et
    • CB 966
    • (1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-(6-ethyl-6-hydroxy-1-methyl-octyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
    • 1,3-Cyclohexanediol, 5-((1-(6-ethyl-6-hydroxy-1-methyloctyl)octahydro-7a-methyl-4H-inden-4-ylidene)ethylidene)-4-methylene-, (1R-(1alpha(R*),3abeta,4E(1R*,3S*,5Z),7aalpha))-
    • CB-966
    • (20S)-24a-Homo-26,27-dimethyl-1α,25-dihydroxycholecalciferol
    • AKOS040751049
    • 128312-71-0
    • (5Z,7E)-(1S,3R)-26,27-dimethyl-24a-homo-9,10-seco-5,7,10(19)-cholestatrien-1,3,25-triol
    • LMST03020464
    • CB966
    • 1alpha,25-dihydroxy-26,27-dimethyl-24a-homovitamin D3 / 1alpha,25-dihydroxy-26,27-dimethyl-24a-homocholecalciferol
    • (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-7-ethyl-7-hydroxynonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
    • Inchi： 1S/C30H50O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h13-14,21,25-28,31-33H,4,6-12,15-20H2,1-3,5H3/b23-13+,24-14-/t21-,25-,26-,27+,28+,29-/m1/s1
    • InChI Key： DFOWDEBIOXYKFC-UTYBNXLZSA-N
    • SMILES： OC(CC)(CC)CCCC[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: 458.375995
  • Monoisotopic Mass: 458.375995
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 33
  • Rotatable Bond Count: 9
  • Complexity: 731
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 5
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 2
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 6.7
  • Topological Polar Surface Area: 60.7

Experimental Properties

  • Density: 1.04
  • Boiling Point: 596.6°Cat760mmHg
  • Flash Point: 244.3°C
  • Refractive Index: 1.54

1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-6-ethyl-6-hydroxy-1-methyloctyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-,(1R,3S,5Z)- Related Literature

128312-71-0 (1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-6-ethyl-6-hydroxy-1-methyloctyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-,(1R,3S,5Z)-) Related Products

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