NP-MRD: Showing NP-Card for 14-{2-[(2-{[2-(n,10-dimethylundecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-4-nitro-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2,4,6(20),9,12,15,17-octaene-8-carboxylic acid (NP0306213)

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Record Information

Version

2.0

Created at

2022-09-10 22:32:59 UTC

Updated at

2022-09-10 22:32:59 UTC

NP-MRD ID

NP0306213

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-{2-[(2-{[2-(n,10-dimethylundecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-4-nitro-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2,4,6(20),9,12,15,17-octaene-8-carboxylic acid

Description

14-{2-[(2-{[2-(N,10-dimethylundecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-N-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-4-nitro-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,10-dimethylundecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-N-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-4-nitro-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


  Mrv1533004251506102D          

 62 64  0  0  0  0            999 V2000
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933  -12.7875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   30.0078  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933  -13.6125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.4354  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -8.6625    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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 44 45  1  0  0  0  0
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 43 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 45 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 32 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
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 58 59  1  0  0  0  0
 41 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
M  CHG  2  50   1  52  -1
M  END

     RDKit          3D

121123  0  0  0  0  0  0  0  0999 V2000
   13.0129    2.7478   -1.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5985    3.3265   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4874    4.4657    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6047    2.1686    0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5745    1.1001    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6771   -0.0317    1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7416   -1.1499    1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5822   -1.8778   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7804   -1.1974   -1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3860   -1.0187   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4445   -0.4798   -1.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015   -0.5567   -1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6950    0.3830   -0.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4380   -1.7801   -1.3395 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8753   -2.7385   -2.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575   -2.1991   -0.3908 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2020   -2.3491    0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3675   -2.7507    1.9707 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724   -1.3545   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187   -0.2059   -0.5897 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0543   -1.3602    1.0402 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7950   -1.5872    2.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727   -2.0251    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993   -2.1885   -0.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5839   -2.1724    1.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0025   -1.3892   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2072   -0.3713    1.6215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1483    0.9520    0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7518    1.9020    1.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2292    0.8797   -2.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9875    2.9218   -1.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0252    3.7780   -1.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4501    2.8672   -2.5089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5122    3.6296   -3.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6348    4.4427   -4.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8004    2.9613   -1.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9253    1.8982   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9308    1.4824    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6886   -0.6216    1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6648   -0.7686    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9504   -0.8111    3.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2823   -0.6824    3.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3128   -0.4962    2.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5649   -0.3618    3.4808 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0871    2.3454   -2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4196    3.5270   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3193    5.3123   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
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 40110  1  0
 36106  1  1
 37107  1  0
 37108  1  0
 37109  1  0
 35105  1  0
 44112  1  0
 47115  1  0
M  CHG  2  52   1  54  -1
M  END


  Mrv1533004251506102D          

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 58 59  1  0  0  0  0
 41 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
M  CHG  2  50   1  52  -1
M  END
> <DATABASE_ID>
NP0306213

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCCCCC(=O)N(C)C(CO)C(=O)NC(C)C(=O)NCC(=O)N(C)C1C2=CC=C(O)C(=C2)C2=C(O)C(=CC(CC(NC(=O)C(C)NC1=O)C(O)=O)=C2)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H59N7O13/c1-23(2)13-11-9-7-8-10-12-14-34(52)47(5)32(22-50)40(57)44-24(3)38(55)43-21-35(53)48(6)36-27-15-16-33(51)28(20-27)29-17-26(19-31(37(29)54)49(61)62)18-30(42(59)60)46-39(56)25(4)45-41(36)58/h15-17,19-20,23-25,30,32,36,50-51,54H,7-14,18,21-22H2,1-6H3,(H,43,55)(H,44,57)(H,45,58)(H,46,56)(H,59,60)

> <INCHI_KEY>
WFBZGMGSCAVZTQ-UHFFFAOYSA-N

> <FORMULA>
C42H59N7O13

> <MOLECULAR_WEIGHT>
869.97

> <EXACT_MASS>
869.417084988

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
90.59910526774065

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(2-{2-[2-(N,10-dimethylundecanamido)-3-hydroxypropanamido]propanamido}-N-methylacetamido)-3,18-dihydroxy-11-methyl-4-nitro-10,13-dioxo-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxylic acid

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
1.9641471096666674

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.24013356165606

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.158497820742058

> <JCHEM_PKA_STRONGEST_BASIC>
-2.847449974310183

> <JCHEM_POLAR_SURFACE_AREA>
298.15

> <JCHEM_REFRACTIVITY>
223.09830000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(2-{2-[2-(N,10-dimethylundecanamido)-3-hydroxypropanamido]propanamido}-N-methylacetamido)-3,18-dihydroxy-11-methyl-4-nitro-10,13-dioxo-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2,4,6(20),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      17.338 -23.870   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.005 -23.870   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.339 -23.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.673 -23.870   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.006 -23.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.340 -23.870   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.674 -23.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.007 -23.870   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.341 -23.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.675 -23.870   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      30.675 -25.410   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      32.008 -23.100   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      32.008 -21.560   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.342 -23.870   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.342 -25.410   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      34.676 -26.180   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      34.676 -23.100   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      34.676 -21.560   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      36.009 -23.870   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      37.343 -23.100   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.343 -21.560   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      38.677 -23.870   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      38.677 -25.410   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      40.010 -23.100   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      41.344 -23.870   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      42.678 -23.100   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      42.678 -21.560   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      44.011 -23.870   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      44.011 -25.410   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      45.345 -23.100   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      45.345 -21.560   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      44.011 -20.790   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      46.679 -20.790   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      46.679 -19.250   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      45.345 -18.480   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      48.012 -18.480   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      48.012 -16.940   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      49.346 -19.250   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      50.680 -18.480   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      52.013 -19.250   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      52.013 -20.790   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      50.680 -21.560   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      50.680 -23.100   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      52.013 -23.870   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      52.013 -25.410   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      53.347 -23.100   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      53.347 -21.560   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      54.681 -23.870   0.000  0.00  0.00           N+1
HETATM   51  O   UNK     0      56.015 -23.100   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      54.681 -25.410   0.000  0.00  0.00           O-1
HETATM   53  C   UNK     0      49.346 -23.870   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      48.012 -23.100   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      46.679 -23.870   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      46.679 -25.410   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      48.012 -26.180   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      49.346 -25.410   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      50.680 -26.180   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      50.680 -16.940   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      52.013 -16.170   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      49.346 -16.170   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   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   55                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   60                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   53                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48   43                                                       
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   45   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   32   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   53   59                                                  
CONECT   59   58                                                            
CONECT   60   41   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  128    0
END

View in JSmol

Synonyms

Value	Source
14-{2-[(2-{[2-(N,10-dimethylundecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-N-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-4-nitro-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,10-dimethylundecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-N-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-4-nitro-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

C₄₂H₅₉N₇O₁₃

Average Mass

869.9700 Da

Monoisotopic Mass

869.41708 Da

IUPAC Name

14-(2-{2-[2-(N,10-dimethylundecanamido)-3-hydroxypropanamido]propanamido}-N-methylacetamido)-3,18-dihydroxy-11-methyl-4-nitro-10,13-dioxo-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCC(=O)N(C)C(CO)C(=O)NC(C)C(=O)NCC(=O)N(C)C1C2=CC=C(O)C(=C2)C2=C(O)C(=CC(CC(NC(=O)C(C)NC1=O)C(O)=O)=C2)[N+]([O-])=O

InChI Identifier

InChI=1S/C42H59N7O13/c1-23(2)13-11-9-7-8-10-12-14-34(52)47(5)32(22-50)40(57)44-24(3)38(55)43-21-35(53)48(6)36-27-15-16-33(51)28(20-27)29-17-26(19-31(37(29)54)49(61)62)18-30(42(59)60)46-39(56)25(4)45-41(36)58/h15-17,19-20,23-25,30,32,36,50-51,54H,7-14,18,21-22H2,1-6H3,(H,43,55)(H,44,57)(H,45,58)(H,46,56)(H,59,60)

InChI Key

WFBZGMGSCAVZTQ-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
Nitroaromatic compound
1-hydroxy-2-unsubstituted benzenoid
Phenol
N-acyl-amine
Benzenoid
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Carboxamide group
C-nitro compound
Organic nitro compound
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Propargyl-type 1,3-dipolar organic compound
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Polyol
Organoheterocyclic compound
Hydrocarbon derivative
Organic nitrogen compound
Organic salt
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Primary alcohol
Alcohol
Carbonyl group
Organic cation
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	2.82	ALOGPS
logP	1.96	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.16	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	298.15 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	223.1 m³·mol⁻¹	ChemAxon
Polarizability	90.6 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

73161393

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,10-dimethylundecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-4-nitro-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2,4,6(20),9,12,15,17-octaene-8-carboxylic acid (NP0306213)

MOL for NP0306213 (14-{2-[(2-{[2-(n,10-dimethylundecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-4-nitro-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2,4,6(20),9,12,15,17-octaene-8-carboxylic acid)

3D MOL for NP0306213 (14-{2-[(2-{[2-(n,10-dimethylundecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-4-nitro-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2,4,6(20),9,12,15,17-octaene-8-carboxylic acid)

3D SDF for NP0306213 (14-{2-[(2-{[2-(n,10-dimethylundecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-4-nitro-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2,4,6(20),9,12,15,17-octaene-8-carboxylic acid)

3D-SDF for NP0306213 (14-{2-[(2-{[2-(n,10-dimethylundecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-4-nitro-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2,4,6(20),9,12,15,17-octaene-8-carboxylic acid)

PDB for NP0306213 (14-{2-[(2-{[2-(n,10-dimethylundecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-4-nitro-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2,4,6(20),9,12,15,17-octaene-8-carboxylic acid)

3D PDB for NP0306213 (14-{2-[(2-{[2-(n,10-dimethylundecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-4-nitro-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2,4,6(20),9,12,15,17-octaene-8-carboxylic acid)

SMILES for NP0306213 (14-{2-[(2-{[2-(n,10-dimethylundecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-4-nitro-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2,4,6(20),9,12,15,17-octaene-8-carboxylic acid)

INCHI for NP0306213 (14-{2-[(2-{[2-(n,10-dimethylundecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-4-nitro-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2,4,6(20),9,12,15,17-octaene-8-carboxylic acid)

Structure for NP0306213 (14-{2-[(2-{[2-(n,10-dimethylundecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-4-nitro-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2,4,6(20),9,12,15,17-octaene-8-carboxylic acid)

3D Structure for NP0306213 (14-{2-[(2-{[2-(n,10-dimethylundecanamido)-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene)amino]-n-methylacetamido}-3,10,13,18-tetrahydroxy-11-methyl-4-nitro-9,12-diazatricyclo[13.3.1.1²,⁶]icosa-1(19),2,4,6(20),9,12,15,17-octaene-8-carboxylic acid)