Cas no 111524-32-4 ((1R,2S,5R,9R,10S,11R,13R,14S,15R,16R)-7-Ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-2,11,14-triol)

(1R,2S,5R,9R,10S,11R,13R,14S,15R,16R)-7-Ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-2,11,14-triol structure
111524-32-4 structure
Product Name:(1R,2S,5R,9R,10S,11R,13R,14S,15R,16R)-7-Ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-2,11,14-triol
CAS No:111524-32-4
MF:C22H33NO3
MW:359.502326726913
CID:171853
PubChem ID:162848245
Update Time:2024-03-04

(1R,2S,5R,9R,10S,11R,13R,14S,15R,16R)-7-Ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-2,11,14-triol Chemical and Physical Properties

Names and Identifiers

    • 8,10a-Ethano-11,3,6a-ethanylylidene-8H-indeno[2,1-b]azocine-6,7,10-triol,1-ethyldodecahydro-3-methyl-9-methylene-,(3R,6S,6aR,6bR,7S,8R,10R,10aS,11R,11aR,13R)-
    • 8,10a-Ethano-11,3,6a-ethanylylidene-8H-indeno[2,1-b]azocine-6,7,10-triol,1-ethyldodecahydro-3-...
    • lepenine
    • (1alpha,5alpha,7beta,11beta,12beta,15beta,20R)-21-ethyl-4-methyl-7,20-cycloatid-16-ene-1,11,15-triol
    • (1alpha,7beta,11beta,15beta)-21-ethyl-4-methyl-7,20-cycloatid-16-ene-1,11,15-triol
    • 7,20-Cycloatidane-1,11,15-triol, 16,17-didehydro-21-ethyl-4-methyl-, (1alpha,11beta,15beta)-
    • (1R,2S,5R,9R,10S,11R,13R,14S,15R,16R)-7-Ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01
    • 111524-32-4
    • AKOS040752479
    • (1R,2S,5R,9R,10S,11R,13R,14S,15R,16R)-7-Ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-2,11,14-triol
    • Inchi: 1S/C22H33NO3/c1-4-23-10-20(3)7-6-15(24)22-14(20)9-13(18(22)23)21-8-5-12(11(2)19(21)26)16(25)17(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13+,14-,15+,16+,17-,18?,19-,20+,21+,22-/m1/s1
    • InChI Key: DHFGSUNKOXDUNF-WZXOHKDHSA-N
    • SMILES: O[C@H]1CC[C@@]2(C)CN(CC)C3[C@@H]4C[C@H]2[C@@]31[C@@H]1[C@H]([C@H]2C(=C)[C@H]([C@]14CC2)O)O

Computed Properties

  • Exact Mass: 359.246
  • Monoisotopic Mass: 359.246
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 26
  • Rotatable Bond Count: 1
  • Complexity: 695
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 10
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 63.9
  • XLogP3: 1.2

Experimental Properties

  • Density: 1.29
  • Boiling Point: 537.8°Cat760mmHg
  • Flash Point: 284.2°C
  • Refractive Index: 1.638

(1R,2S,5R,9R,10S,11R,13R,14S,15R,16R)-7-Ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-2,11,14-triol Related Literature

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