NP-MRD: Showing NP-Card for 14-{2-[(2-{[2-(n,11-dimethyltridecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2(20),3,5,9,12,15,17-octaene-8-carboxylic acid (NP0321600)

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Record Information

Version

2.0

Created at

2022-09-11 23:53:34 UTC

Updated at

2022-09-11 23:53:35 UTC

NP-MRD ID

NP0321600

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-{2-[(2-{[2-(n,11-dimethyltridecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2(20),3,5,9,12,15,17-octaene-8-carboxylic acid

Description

14-{2-[(2-{[2-(N,11-dimethyltridecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-N-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]Icosa-1(18),2,4,6(20),9,12,15(19),16-octaene-8-carboxylic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Based on a literature review very few articles have been published on 14-{2-[(2-{[2-(N,11-dimethyltridecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-N-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]Icosa-1(18),2,4,6(20),9,12,15(19),16-octaene-8-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122201532D          

 61 63  0  0  0  0            999 V2000
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  4  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  4  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  4  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 43 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 48 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 34 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 55 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END


  Mrv1652309122201532D          

 61 63  0  0  0  0            999 V2000
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  4  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  4  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  4  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 43 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 48 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 34 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 55 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321600

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)CCCCCCCCCC(=O)N(C)C(CO)C(O)=NC(C)C(O)=NCC(=O)N(C)C1C2=CC=C(O)C(=C2)C2=CC(CC(N=C(O)C(C)N=C1O)C(O)=O)=CC=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C44H64N6O11/c1-7-26(2)15-13-11-9-8-10-12-14-16-37(54)49(5)34(25-51)42(58)46-27(3)40(56)45-24-38(55)50(6)39-30-18-20-36(53)32(23-30)31-21-29(17-19-35(31)52)22-33(44(60)61)48-41(57)28(4)47-43(39)59/h17-21,23,26-28,33-34,39,51-53H,7-16,22,24-25H2,1-6H3,(H,45,56)(H,46,58)(H,47,59)(H,48,57)(H,60,61)

> <INCHI_KEY>
FGXIRJIGFSBQNF-UHFFFAOYSA-N

> <FORMULA>
C44H64N6O11

> <MOLECULAR_WEIGHT>
853.027

> <EXACT_MASS>
852.463306905

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
93.20365939921938

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-{2-[(2-{[2-(N,11-dimethyltridecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-N-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1^{2,6}]icosa-1(19),2(20),3,5,9,12,15,17-octaene-8-carboxylic acid

> <JCHEM_LOGP>
3.546341236526499

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.985303881912132

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.45232091290059

> <JCHEM_PKA_STRONGEST_BASIC>
15.003454291286605

> <JCHEM_POLAR_SURFACE_AREA>
268.96999999999997

> <JCHEM_REFRACTIVITY>
228.06660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
14-{2-[(2-{[2-(N,11-dimethyltridecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-N-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1^{2,6}]icosa-1(19),2(20),3,5,9,12,15,17-octaene-8-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      25.340 -19.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.675 -19.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.008 -18.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      33.342 -19.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.676 -18.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      36.009 -19.250   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.343 -18.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      37.343 -16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.677 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      40.010 -16.940   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      40.010 -18.480   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      41.344 -16.170   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      41.344 -14.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      42.678 -16.940   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      42.678 -18.480   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      41.344 -19.250   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      44.011 -16.170   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      44.011 -14.630   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      45.345 -16.940   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      46.679 -16.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      48.012 -16.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      46.679 -14.630   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      45.345 -13.860   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      48.012 -13.860   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      48.012 -12.320   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      49.346 -11.550   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      50.680 -12.320   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      49.346 -10.010   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      48.012  -9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      50.680  -9.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      50.680  -7.700   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      49.346  -6.930   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      52.013  -6.930   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      52.013  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      50.680  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      53.347  -4.620   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      53.347  -3.080   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      54.681  -5.390   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      56.015  -4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      56.015  -3.080   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      57.348  -2.310   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      54.681  -2.310   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      57.348  -5.390   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      57.348  -6.930   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      58.682  -7.700   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      58.682  -9.240   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      57.348 -10.010   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      57.348 -11.550   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      56.015  -9.240   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      56.015  -7.700   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      54.681 -10.010   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      53.347  -9.240   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      52.013 -10.010   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      52.013 -11.550   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      53.347 -12.320   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      54.681 -11.550   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      56.015 -12.320   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   57                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   47                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   43   48                                                       
CONECT   48   47   49   54                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53   48                                                       
CONECT   55   53   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   34   58                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   55   61                                                  
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END

View in JSmol

Synonyms

Value	Source
14-{2-[(2-{[2-(N,11-dimethyltridecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-N-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1,]icosa-1(18),2,4,6(20),9,12,15(19),16-octaene-8-carboxylate	Generator

Chemical Formula

C₄₄H₆₄N₆O₁₁

Average Mass

853.0270 Da

Monoisotopic Mass

852.46331 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)CCCCCCCCCC(=O)N(C)C(CO)C(O)=NC(C)C(O)=NCC(=O)N(C)C1C2=CC=C(O)C(=C2)C2=CC(CC(N=C(O)C(C)N=C1O)C(O)=O)=CC=C2O

InChI Identifier

InChI=1S/C44H64N6O11/c1-7-26(2)15-13-11-9-8-10-12-14-16-37(54)49(5)34(25-51)42(58)46-27(3)40(56)45-24-38(55)50(6)39-30-18-20-36(53)32(23-30)31-21-29(17-19-35(31)52)22-33(44(60)61)48-41(57)28(4)47-43(39)59/h17-21,23,26-28,33-34,39,51-53H,7-16,22,24-25H2,1-6H3,(H,45,56)(H,46,58)(H,47,59)(H,48,57)(H,60,61)

InChI Key

FGXIRJIGFSBQNF-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
N-acyl-amine
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.55	ChemAxon
pKa (Strongest Acidic)	-6.5	ChemAxon
pKa (Strongest Basic)	15	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	268.97 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	228.07 m³·mol⁻¹	ChemAxon
Polarizability	93.2 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162985684

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 14-{2-[(2-{[2-(n,11-dimethyltridecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2(20),3,5,9,12,15,17-octaene-8-carboxylic acid (NP0321600)

MOL for NP0321600 (14-{2-[(2-{[2-(n,11-dimethyltridecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2(20),3,5,9,12,15,17-octaene-8-carboxylic acid)

3D MOL for NP0321600 (14-{2-[(2-{[2-(n,11-dimethyltridecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2(20),3,5,9,12,15,17-octaene-8-carboxylic acid)

3D SDF for NP0321600 (14-{2-[(2-{[2-(n,11-dimethyltridecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2(20),3,5,9,12,15,17-octaene-8-carboxylic acid)

3D-SDF for NP0321600 (14-{2-[(2-{[2-(n,11-dimethyltridecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2(20),3,5,9,12,15,17-octaene-8-carboxylic acid)

PDB for NP0321600 (14-{2-[(2-{[2-(n,11-dimethyltridecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2(20),3,5,9,12,15,17-octaene-8-carboxylic acid)

3D PDB for NP0321600 (14-{2-[(2-{[2-(n,11-dimethyltridecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2(20),3,5,9,12,15,17-octaene-8-carboxylic acid)

SMILES for NP0321600 (14-{2-[(2-{[2-(n,11-dimethyltridecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2(20),3,5,9,12,15,17-octaene-8-carboxylic acid)

INCHI for NP0321600 (14-{2-[(2-{[2-(n,11-dimethyltridecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2(20),3,5,9,12,15,17-octaene-8-carboxylic acid)

Structure for NP0321600 (14-{2-[(2-{[2-(n,11-dimethyltridecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2(20),3,5,9,12,15,17-octaene-8-carboxylic acid)

3D Structure for NP0321600 (14-{2-[(2-{[2-(n,11-dimethyltridecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2(20),3,5,9,12,15,17-octaene-8-carboxylic acid)