Cas no 123963-52-0 (1,3-Cyclohexanediol,4-methylene-5-[(2E)-[(1R,3aS,7aR)-octahydro-1-[(1R,2E)-8-hydroxy-1,8-dimethyl-2-nonenyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S,5Z)- (9CI))

1,3-Cyclohexanediol,4-methylene-5-[(2E)-[(1R,3aS,7aR)-octahydro-1-[(1R,2E)-8-hydroxy-1,8-dimethyl-2-nonenyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S,5Z)- (9CI) structure
123963-52-0 structure
Product Name:1,3-Cyclohexanediol,4-methylene-5-[(2E)-[(1R,3aS,7aR)-octahydro-1-[(1R,2E)-8-hydroxy-1,8-dimethyl-2-nonenyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S,5Z)- (9CI)
CAS No:123963-52-0
MF:C30H48O3
MW:456.700329780579
CID:191781
PubChem ID:9547563
Update Time:2025-04-19

1,3-Cyclohexanediol,4-methylene-5-[(2E)-[(1R,3aS,7aR)-octahydro-1-[(1R,2E)-8-hydroxy-1,8-dimethyl-2-nonenyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S,5Z)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • 1,3-Cyclohexanediol,4-methylene-5-[(2E)-[(1R,3aS,7aR)-octahydro-1-[(1R,2E)-8-hydroxy-1,8-dimethyl-2-nonenyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S,5Z)- (9CI)
    • (1R,3S,5E)-5-[(2E)-2-[(3aS,7aR)-1-[(E)-9-hydroxy-9-methyldec-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
    • 1,25-dihydroxy-24-trihomo-22-ene-vitamin D3
    • 1,3-Cyclohexanediol,4-methylene-5-[(2E)-[(1R,3aS,7aR)-octahydro-1-[(1R,2E)-8-hydroxy-1,8-dimethyl-2-nonenyl]-7a-methyl-4H-ind
    • (1R,3S,5E)-5-[(2E)-2-{(3aS,7aR)-1-[(2E)-8-hydroxy-1,8-dimethylnon-2-en-1-yl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexane
    • 1,25-Dihydroxy-24-trihomo-22-ene-cholecalciferol
    • 1,25-Dte-D3
    • 1,3-Cyclohexanediol, 4-methylene-5-((octahydro-1-(8-hydroxy-1,8-dimethyl-2-nonenyl)-7a-methyl-4H-inden-4-ylidene)ethylidene)-, (1R-(1alpha(1R*,2E),3abeta,4E(1R*,3S*,5Z),7aalpha))-
    • LMST03020458
    • (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R)-9-hydroxy-9-methyldec-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
    • 123963-52-0
    • (5Z,7E,22E)-(1S,3R)-24a,24b,24c-trihomo-9,10-seco-5,7,10(19),22-cholestatetraene-1,3,25-triol
    • 1alpha,25-dihydroxy-22,23-didehydro-24a,24b,24c-trihomovitamin D3 /1alpha,25-dihydroxy-22,23-didehydro-24a,24b,24c-trihomocholecalciferol
    • Inchi： 1S/C30H48O3/c1-21(11-8-6-7-9-17-29(3,4)33)26-15-16-27-23(12-10-18-30(26,27)5)13-14-24-19-25(31)20-28(32)22(24)2/h8,11,13-14,21,25-28,31-33H,2,6-7,9-10,12,15-20H2,1,3-5H3/b11-8+,23-13+,24-14-/t21-,25-,26-,27+,28+,30-/m1/s1
    • InChI Key： RZLPEKINOHYZDW-IYCWODGDSA-N
    • SMILES： O[C@H]1C[C@@H](C(=C)/C(/C1)=C\C=C1/CCC[C@@]2(C)[C@H]/1CC[C@@H]2[C@@H](/C=C/CCCCC(C)(C)O)C)O

Computed Properties

  • Exact Mass: 456.360345
  • Monoisotopic Mass: 456.360345
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 33
  • Rotatable Bond Count: 8
  • Complexity: 773
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count : 2
  • Defined Bond Stereocenter Count: 3
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 5.8
  • Topological Polar Surface Area: 60.7

Experimental Properties

  • Density: 1.05
  • Boiling Point: 596.6°C at 760 mmHg
  • Flash Point: 245.3°C
  • Refractive Index: 1.55

1,3-Cyclohexanediol,4-methylene-5-[(2E)-[(1R,3aS,7aR)-octahydro-1-[(1R,2E)-8-hydroxy-1,8-dimethyl-2-nonenyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S,5Z)- (9CI) Related Literature

123963-52-0 (1,3-Cyclohexanediol,4-methylene-5-[(2E)-[(1R,3aS,7aR)-octahydro-1-[(1R,2E)-8-hydroxy-1,8-dimethyl-2-nonenyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S,5Z)- (9CI)) Related Products

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