Cas no 1178-00-3 (1H-Benz[e]indene-6,7-diaceticacid, 3-[(1R)-1,5-dimethylhexyl]dodecahydro-3a,6-dimethyl-,(3R,3aR,5aS,6S,7S,9aR,9bS)-)

1H-Benz[e]indene-6,7-diaceticacid, 3-[(1R)-1,5-dimethylhexyl]dodecahydro-3a,6-dimethyl-,(3R,3aR,5aS,6S,7S,9aR,9bS)- structure
1178-00-3 structure
Product Name:1H-Benz[e]indene-6,7-diaceticacid, 3-[(1R)-1,5-dimethylhexyl]dodecahydro-3a,6-dimethyl-,(3R,3aR,5aS,6S,7S,9aR,9bS)-
CAS No:1178-00-3
MF:C27H46O4
MW:434.651749134064
CID:168334
PubChem ID:3080581
Update Time:2025-04-19

1H-Benz[e]indene-6,7-diaceticacid, 3-[(1R)-1,5-dimethylhexyl]dodecahydro-3a,6-dimethyl-,(3R,3aR,5aS,6S,7S,9aR,9bS)- Chemical and Physical Properties

Names and Identifiers

    • 1H-Benz[e]indene-6,7-diaceticacid, 3-[(1R)-1,5-dimethylhexyl]dodecahydro-3a,6-dimethyl-,(3R,3aR,5aS,6S,7S,9aR,9bS)-
    • 2,3-secocholestan-2,3-dioic acid
    • 2-[(3aR,5aR,6S,7S,9aR,9bS)-6-(2-methoxy-2-oxoethyl)-3a-methyl-3-(6-methylheptan-2-yl)-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-7-yl]acetic acid
    • [(3aR,5aR,6S,7S,9aR,9bS)-3-(1,5-dimethylhexyl)-6-(2-methoxy-2-oxoethyl)-3a-methyldodecahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
    • 2,3-Seco-5alpha-cholestan-2,3-dioic acid
    • 2,3-Secocholestane-2,3-dioic acid, (5beta)-
    • Seco-CDA
    • 1178-00-3
    • DTXSID30922549
    • [6-(2-Methoxy-2-oxoethyl)-3a-methyl-3-(6-methylheptan-2-yl)dodecahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
    • Inchi： 1S/C27H46O4/c1-17(2)7-6-8-18(3)23-11-12-24-21-10-9-19(15-25(28)29)22(16-26(30)31-5)20(21)13-14-27(23,24)4/h17-24H,6-16H2,1-5H3,(H,28,29)/t18?,19-,20-,21+,22-,23?,24-,27+/m0/s1
    • InChI Key： RCIKMGJXOLVLBU-DUSSVLROSA-N
    • SMILES： O(C)C(C[C@H]1[C@H](CC(=O)O)CC[C@@H]2[C@@H]1CC[C@]1(C)C(C(C)CCCC(C)C)CC[C@H]12)=O

Computed Properties

  • Exact Mass: 434.33978
  • Monoisotopic Mass: 434.33961
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 31
  • Rotatable Bond Count: 10
  • Complexity: 629
  • 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
  • Topological Polar Surface Area: 63.6
  • XLogP3: 8.1

Experimental Properties

  • Density: 1.005
  • Boiling Point: 528.6°C at 760 mmHg
  • Flash Point: 164.1°C
  • Refractive Index: 1.486
  • PSA: 63.6

1H-Benz[e]indene-6,7-diaceticacid, 3-[(1R)-1,5-dimethylhexyl]dodecahydro-3a,6-dimethyl-,(3R,3aR,5aS,6S,7S,9aR,9bS)- Related Literature

1178-00-3 (1H-Benz[e]indene-6,7-diaceticacid, 3-[(1R)-1,5-dimethylhexyl]dodecahydro-3a,6-dimethyl-,(3R,3aR,5aS,6S,7S,9aR,9bS)-) Related Products

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