Cas no 641-28-1 (5H-Dibenzo[a,c]cycloheptene-3-carboxylicacid, 5-(acetylamino)-6,7-dihydro-9,10,11-trimethoxy-, methyl ester, (5S)-)

5H-Dibenzo[a,c]cycloheptene-3-carboxylicacid, 5-(acetylamino)-6,7-dihydro-9,10,11-trimethoxy-, methyl ester, (5S)- structure
641-28-1 structure
Product Name:5H-Dibenzo[a,c]cycloheptene-3-carboxylicacid, 5-(acetylamino)-6,7-dihydro-9,10,11-trimethoxy-, methyl ester, (5S)-
CAS No:641-28-1
MF:C22H25NO6
MW:399.43700671196
CID:511767
PubChem ID:196989
Update Time:2025-04-19

5H-Dibenzo[a,c]cycloheptene-3-carboxylicacid, 5-(acetylamino)-6,7-dihydro-9,10,11-trimethoxy-, methyl ester, (5S)- Chemical and Physical Properties

Names and Identifiers

    • 5H-Dibenzo[a,c]cycloheptene-3-carboxylicacid, 5-(acetylamino)-6,7-dihydro-9,10,11-trimethoxy-, methyl ester, (5S)-
    • allocolchicine
    • SCHEMBL5840788
    • BRN 2955763
    • Methyl 5-acetylamino-6,7-dihydro-9,10,11-trimethoxy-5H-dibenzo(a,c)cycloheptene-3-carboxylate
    • 5H-Dibenzo(a,c)cycloheptene-3-carboxylic acid, 6,7-dihydro-5-(acetylamino)-9,10,11-trimethoxy-, methyl ester, (S)-
    • 641-28-1
    • N-[9,10,11-Trimethoxy-3-(methoxycarbonyl)-6,7-dihydro-5H-dibenzo[a,c][7]annulen-5-yl]ethanimidic acid
    • 4-14-00-02536 (Beilstein Handbook Reference)
    • NMKUAEKKJQYLHK-KRWDZBQOSA-N
    • DTXSID00982610
    • Allocolchicin
    • Inchi： 1S/C22H25NO6/c1-12(24)23-17-9-7-13-11-18(26-2)20(27-3)21(28-4)19(13)15-8-6-14(10-16(15)17)22(25)29-5/h6,8,10-11,17H,7,9H2,1-5H3,(H,23,24)/t17-/m0/s1
    • InChI Key： NMKUAEKKJQYLHK-KRWDZBQOSA-N
    • SMILES： O(C)C1=C(C(=CC2=C1C1C=CC(C(=O)OC)=CC=1[C@H](CC2)NC(C)=O)OC)OC

Computed Properties

  • Exact Mass: 399.16825
  • Monoisotopic Mass: 399.16818752g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 29
  • Rotatable Bond Count: 6
  • Complexity: 584
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.9
  • Topological Polar Surface Area: 83.1?2

Experimental Properties

  • PSA: 83.09

5H-Dibenzo[a,c]cycloheptene-3-carboxylicacid, 5-(acetylamino)-6,7-dihydro-9,10,11-trimethoxy-, methyl ester, (5S)- Related Literature

Related Categories

641-28-1 (5H-Dibenzo[a,c]cycloheptene-3-carboxylicacid, 5-(acetylamino)-6,7-dihydro-9,10,11-trimethoxy-, methyl ester, (5S)-) Related Products

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