Cas no 140387-52-6 (1,3-Cyclohexanediol,4-methylene-5-[(2E)-[(1R,3aS,7aR)-octahydro-1-[(1S)-2-(2-hydroxy-2-methylpropoxy)-1-methylethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S,5Z)- (9CI))

1,3-Cyclohexanediol,4-methylene-5-[(2E)-[(1R,3aS,7aR)-octahydro-1-[(1S)-2-(2-hydroxy-2-methylpropoxy)-1-methylethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S,5Z)- (9CI) structure
140387-52-6 structure
Product Name:1,3-Cyclohexanediol,4-methylene-5-[(2E)-[(1R,3aS,7aR)-octahydro-1-[(1S)-2-(2-hydroxy-2-methylpropoxy)-1-methylethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S,5Z)- (9CI)
CAS No:140387-52-6
MF:C26H42O4
MW:418.609288692474
CID:155444
PubChem ID:6438738
Update Time:2025-04-19

1,3-Cyclohexanediol,4-methylene-5-[(2E)-[(1R,3aS,7aR)-octahydro-1-[(1S)-2-(2-hydroxy-2-methylpropoxy)-1-methylethyl]-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-[(1S)-2-(2-hydroxy-2-methylpropoxy)-1-methylethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S,5Z)- (9CI)
    • (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
    • 1,3-Cyclohexanediol,4-methylene-5-[(2E)-[(1R,3aS,7aR)-octahydro-1-[(1S)-2-(2-hydroxy-2-methylpropoxy)-1-methylethyl]-7a-methy
    • (1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1S)-2-(2-hydroxy-2-methylpropoxy)-1-methylethyl]-7a-methyloctahydro-4H-inden-4-
    • 1,25-Dihydroxy-23-oxavitamin D3
    • 1,25-Dovd3
    • 1,3-Cyclohexanediol, 4-methylene-5-(2-(octahydro-1-(2-(2-hydroxy-2-methylpropoxy)-1-methylethyl)-7a-methyl-4H-inden-4-ylidene)ethylidene)-, (1R-(1alpha(S*),3abeta,4E(1R*,3S*,5Z),7aalpha))-
    • 1alpha,25-Dihydroxy-23-oxavitamin D3
    • 23-Oxa-1alpha,25-dihydroxyvitamin D3
    • ZK 150582
    • LMST03020063
    • 1alpha,25-Dihydroxy-23-oxavitamin D3/1alpha,25-dihydroxy-23-oxacholecalciferol
    • (5Z,7E)-(1S,3R)-23-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
    • CHEMBL54598
    • 1alpha,25-dihydroxy-23-oxavitamin D3 / 1alpha,25-dihydroxy-23-oxacholecalciferol
    • 140387-52-6
    • Inchi： 1S/C26H42O4/c1-17(15-30-16-25(3,4)29)22-10-11-23-19(7-6-12-26(22,23)5)8-9-20-13-21(27)14-24(28)18(20)2/h8-9,17,21-24,27-29H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9-/t17-,21-,22-,23+,24+,26-/m1/s1
    • InChI Key： BLWGJQZULCEFMA-ZPURXJTESA-N
    • SMILES： O(CC(C)(C)O)C[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: 418.30830982g/mol
  • Monoisotopic Mass: 418.30830982g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 30
  • Rotatable Bond Count: 6
  • Complexity: 691
  • 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
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 3.7
  • Topological Polar Surface Area: 69.9?2

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

140387-52-6 (1,3-Cyclohexanediol,4-methylene-5-[(2E)-[(1R,3aS,7aR)-octahydro-1-[(1S)-2-(2-hydroxy-2-methylpropoxy)-1-methylethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S,5Z)- (9CI)) Related Products

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