Cas no 28097-22-5 (1H-Indene-4-carboxylicacid,5-[(1R,2R)-2-carboxy-1-methyl-4-oxocyclohexyl]-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-,(1R,3aS,4S,5S,7aR)-)

1H-Indene-4-carboxylicacid,5-[(1R,2R)-2-carboxy-1-methyl-4-oxocyclohexyl]-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-,(1R,3aS,4S,5S,7aR)- structure
28097-22-5 structure
Product Name:1H-Indene-4-carboxylicacid,5-[(1R,2R)-2-carboxy-1-methyl-4-oxocyclohexyl]-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-,(1R,3aS,4S,5S,7aR)-
CAS No:28097-22-5
MF:C27H44O5
MW:448.635269165039
CID:279574
PubChem ID:193627
Update Time:2025-04-19

1H-Indene-4-carboxylicacid,5-[(1R,2R)-2-carboxy-1-methyl-4-oxocyclohexyl]-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-,(1R,3aS,4S,5S,7aR)- Chemical and Physical Properties

Names and Identifiers

    • 1H-Indene-4-carboxylicacid,5-[(1R,2R)-2-carboxy-1-methyl-4-oxocyclohexyl]-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-,(1R,3aS,4S,5S,7aR)-
    • 1H-Indene-4-carboxylicacid,5-[(1R,2R)-2-carboxy-1-methyl-4-oxocyclohexyl]-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-,(1R,
    • 5-(2-Carboxy-1-methyl-4-oxocyclohexyl)-7a-methyl-1-(6-methylheptan-2-yl)octahydro-1H-indene-4-carboxylic acid
    • Butenandt's dihydroacid
    • 3-Oxo-6,7-seco-5beta-cholestane-6,7-dioic acid
    • DTXSID80950832
    • 28097-22-5
    • 6,7-Secocholestane-6,7-dioic acid, 3-oxo-, (5alpha)-
    • Inchi： 1S/C27H44O5/c1-16(2)7-6-8-17(3)19-9-10-20-23(25(31)32)21(12-14-26(19,20)4)27(5)13-11-18(28)15-22(27)24(29)30/h16-17,19-23H,6-15H2,1-5H3,(H,29,30)(H,31,32)/t17-,19-,20+,21?,22-,23?,26-,27-/m1/s1
    • InChI Key： QZFBASCDCQFEPQ-OEXLHLOQSA-N
    • SMILES： OC(C1C([C@@]2(C)CCC(C[C@@H]2C(=O)O)=O)CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]21)=O

Computed Properties

  • Exact Mass: 448.31902
  • Monoisotopic Mass: 448.319
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 32
  • Rotatable Bond Count: 8
  • Complexity: 730
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 6
  • Undefined Atom Stereocenter Count : 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 6.6
  • Topological Polar Surface Area: 91.7?2

Experimental Properties

  • Density: 1.094
  • Boiling Point: 589.7°Cat760mmHg
  • Flash Point: 324.4°C
  • Refractive Index: 1.515
  • PSA: 91.67

1H-Indene-4-carboxylicacid,5-[(1R,2R)-2-carboxy-1-methyl-4-oxocyclohexyl]-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-,(1R,3aS,4S,5S,7aR)- Related Literature

28097-22-5 (1H-Indene-4-carboxylicacid,5-[(1R,2R)-2-carboxy-1-methyl-4-oxocyclohexyl]-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-,(1R,3aS,4S,5S,7aR)-) Related Products

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