Cas no 65878-49-1 ((1R,3S,4R,5E)-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]-4-methylcyclohexane-1,3-diol)

(1R,3S,4R,5E)-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]-4-methylcyclohexane-1,3-diol structure
65878-49-1 structure
Product Name:(1R,3S,4R,5E)-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]-4-methylcyclohexane-1,3-diol
CAS No:65878-49-1
MF:C27H46O3
MW:418.652348995209
CID:962734
Update Time:2023-08-02

(1R,3S,4R,5E)-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]-4-methylcyclohexane-1,3-diol Chemical and Physical Properties

Names and Identifiers

    • 1,25-dihydroxydihydrotachysterol(3)
    • 9,10-Secocholesta-5,7-diene-1,3,25-triol, (1alpha,3beta,5E,7E,10alpha)-
    • (1R,3S,4R,5E)-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]-4-methylcyclohexane-1,3-diol
    • T3-Ha
    • T3-Hb
    • 1alpha,25-(OH)2DHT(3)
    • 1beta,25-(OH)2DHT(3)
    • (1R,3S,4R,5E)-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]-4-methylcyclohexane-1,3-diol
    • Inchi： 1S/C27H46O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18-19,22-25,28-30H,6-9,12-17H2,1-5H3/b20-10+,21-11+/t18-,19-,22-,23-,24+,25+,27-/m1/s1
    • InChI Key： RLYGWXCTVMOKAI-FUCSUXQYSA-N
    • SMILES： OC(C)(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@H](C[C@@H]([C@@H]\3C)O)O)/CCC[C@]12C

Computed Properties

  • Exact Mass: 418.344695
  • Monoisotopic Mass: 418.344695
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 30
  • Rotatable Bond Count: 6
  • Complexity: 649
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 7
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 2
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 60.7

Experimental Properties

  • Density: 1.099
  • Boiling Point: 557.7°C at 760 mmHg
  • Flash Point: 233.7°C
  • Refractive Index: 1.59

(1R,3S,4R,5E)-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]-4-methylcyclohexane-1,3-diol Related Literature

65878-49-1 ((1R,3S,4R,5E)-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]-4-methylcyclohexane-1,3-diol) Related Products

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