NP-MRD: Showing NP-Card for 14-{2-[(2-{[2-(n,12-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 (NP0219804)

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Record Information

Version

2.0

Created at

2022-09-05 20:55:09 UTC

Updated at

2022-09-05 20:55:09 UTC

NP-MRD ID

NP0219804

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-{2-[(2-{[2-(n,12-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,12-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. 14-{2-[(2-{[2-(N,12-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 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251508512D          

 61 63  0  0  0  0            999 V2000
   17.1473   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -2.8875    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
   30.0078   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1525   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.1525   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1525   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4380   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5801   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.8670   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8670   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.5814   -3.3000    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
  2  4  1  0  0  0  0
  4  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  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  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  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 45 51  1  0  0  0  0
 50 52  1  0  0  0  0
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 53 54  1  0  0  0  0
 34 54  1  0  0  0  0
 54 55  2  0  0  0  0
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 56 57  2  0  0  0  0
 52 57  1  0  0  0  0
 57 58  1  0  0  0  0
 43 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
M  END

     RDKit          3D

125127  0  0  0  0  0  0  0  0999 V2000
   16.1413    0.7578    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0495    1.4554    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6151    2.1431    2.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4221    2.5298    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8411    1.9636   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8060    0.9322   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7023    1.4913    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6571    0.4154    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0290   -0.0362   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0234   -1.1468   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9855   -0.6972    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172   -1.8655    0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2740   -2.1287   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3888   -3.2984   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9594   -4.3753    0.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0515   -3.3234   -0.6772 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778   -4.6308   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389   -2.1377   -0.8969 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7326   -2.0842   -2.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333   -2.0607   -3.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261   -2.1844    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931   -3.2376    0.8212 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1347   -1.4019    1.2333 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5278   -0.7738    2.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3589   -1.4625    0.9134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655   -0.9620    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7861   -0.3865   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7591   -0.3697   -1.4722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011    0.1175   -1.2484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9751    0.7293   -2.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2369   -0.0748   -0.4966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2419   -0.7560   -1.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6214   -1.3419   -2.3932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6266   -0.8563   -1.3953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6587   -1.6608   -0.8453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1617   -3.0530   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5479   -1.1955    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0908   -1.6217    1.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7123   -0.4563    0.3352 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0092   -0.4047   -0.2944 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.9760   -1.3066    0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6122   -1.9704    1.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2809   -1.4684   -0.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5616    1.0474   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1286    1.3836    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8373    1.2934   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1410    2.3916   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7837    3.6656   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0959    3.7965   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6639    5.0380   -0.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3608    1.2920   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0460    0.7315    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7976   -0.3032    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2700    0.7246    1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9652    3.0102    2.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6331    2.4466    2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5188    1.4611    3.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6107    3.0703    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1590    3.3383    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4276    2.8302   -1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6384    1.5116   -1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3399   -4.5874   -0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544   -5.1183    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8285   -1.2315   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004251508512D          

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M  END
> <DATABASE_ID>
NP0219804

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCCCCCCC(=O)N(C)C(CO)C(=O)NC(C)C(=O)NCC(=O)N(C)C1C2=CC=C(O)C(=C2)C2=CC(CC(NC(=O)C(C)NC1=O)C(O)=O)=CC=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C44H64N6O11/c1-26(2)15-13-11-9-7-8-10-12-14-16-37(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>
CMOSQWNMDWRORC-UHFFFAOYSA-N

> <FORMULA>
C44H64N6O11

> <MOLECULAR_WEIGHT>
853.027

> <EXACT_MASS>
852.463306905

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
92.64022902927823

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(2-{2-[2-(N,12-dimethyltridecanamido)-3-hydroxypropanamido]propanamido}-N-methylacetamido)-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2(20),3,5,15,17-hexaene-8-carboxylic acid

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
2.9133002503333354

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.677063920800661

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.535352999210764

> <JCHEM_PKA_STRONGEST_BASIC>
-2.847449974310183

> <JCHEM_POLAR_SURFACE_AREA>
255.00999999999996

> <JCHEM_REFRACTIVITY>
225.97980000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(2-{2-[2-(N,12-dimethyltridecanamido)-3-hydroxypropanamido]propanamido}-N-methylacetamido)-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2(20),3,5,15,17-hexaene-8-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      32.008  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.342  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.342  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      34.676  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      36.009  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      37.343  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      38.677  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      40.010  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      41.344  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      42.678  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      44.011  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      45.345  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      46.679  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      48.012  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      48.012  -1.540   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      49.346  -3.850   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      49.346  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      50.680  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      50.680  -1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      52.013  -0.770   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      52.013  -3.850   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      52.013  -5.390   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      53.347  -3.080   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      54.681  -3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      54.681  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      56.015  -3.080   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      56.015  -1.540   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      57.348  -3.850   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      58.682  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      60.016  -3.850   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      60.016  -5.390   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      61.349  -3.080   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      61.349  -1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      62.683  -3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      64.017  -3.080   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      64.017  -1.540   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      65.350  -3.850   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      66.684  -3.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      66.684  -1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      68.018  -3.850   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      69.351  -3.080   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      68.018  -5.390   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      69.351  -6.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      69.351  -7.700   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      68.018  -8.470   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      68.018 -10.010   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      66.684 -10.780   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      65.350 -10.010   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      64.017 -10.780   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      65.350  -8.470   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      66.684  -7.700   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      64.017  -7.700   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      64.017  -6.160   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      62.683  -5.390   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      61.349  -6.160   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      61.349  -7.700   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      62.683  -8.470   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      62.683 -10.010   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      70.685  -5.390   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      70.685  -3.850   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      72.019  -6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    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   54                                                  
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   59                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50   45                                                       
CONECT   52   50   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   34   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   52   58                                                  
CONECT   58   57                                                            
CONECT   59   43   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
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,12-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
14-{2-[(2-{[2-(N,12-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-carboxylate	Generator

Chemical Formula

C₄₄H₆₄N₆O₁₁

Average Mass

853.0270 Da

Monoisotopic Mass

852.46331 Da

IUPAC Name

14-(2-{2-[2-(N,12-dimethyltridecanamido)-3-hydroxypropanamido]propanamido}-N-methylacetamido)-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2(20),3,5,15,17-hexaene-8-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCC(=O)N(C)C(CO)C(=O)NC(C)C(=O)NCC(=O)N(C)C1C2=CC=C(O)C(=C2)C2=CC(CC(NC(=O)C(C)NC1=O)C(O)=O)=CC=C2O

InChI Identifier

InChI=1S/C44H64N6O11/c1-26(2)15-13-11-9-7-8-10-12-14-16-37(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

CMOSQWNMDWRORC-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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
Phenol
N-acyl-amine
Benzenoid
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Carboxamide group
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Polyol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Carbonyl group
Primary alcohol
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	3.71	ALOGPS
logP	2.91	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	3.54	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	255.01 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	225.98 m³·mol⁻¹	ChemAxon
Polarizability	92.64 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

85150334

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,12-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 (NP0219804)

MOL for NP0219804 (14-{2-[(2-{[2-(n,12-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 NP0219804 (14-{2-[(2-{[2-(n,12-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 NP0219804 (14-{2-[(2-{[2-(n,12-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 NP0219804 (14-{2-[(2-{[2-(n,12-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 NP0219804 (14-{2-[(2-{[2-(n,12-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 NP0219804 (14-{2-[(2-{[2-(n,12-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 NP0219804 (14-{2-[(2-{[2-(n,12-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 NP0219804 (14-{2-[(2-{[2-(n,12-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 NP0219804 (14-{2-[(2-{[2-(n,12-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 NP0219804 (14-{2-[(2-{[2-(n,12-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)