NP-MRD: Showing NP-Card for n-{11-hydroxy-9-isopropyl-13-methyl-2,8,15,22-tetraoxo-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacos-10-en-12-yl}benzenecarboximidic acid (NP0146041)

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Record Information

Version

1.0

Created at

2022-09-02 01:21:51 UTC

Updated at

2022-09-02 01:21:51 UTC

NP-MRD ID

NP0146041

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{11-hydroxy-9-isopropyl-13-methyl-2,8,15,22-tetraoxo-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacos-10-en-12-yl}benzenecarboximidic acid

Description

N-[11-hydroxy-13-methyl-2,8,15,22-tetraoxo-9-(propan-2-yl)-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]Heptacos-10-en-12-yl]benzenecarboximidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. n-{11-hydroxy-9-isopropyl-13-methyl-2,8,15,22-tetraoxo-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacos-10-en-12-yl}benzenecarboximidic acid is found in Penicillium brevicompactum. N-[11-hydroxy-13-methyl-2,8,15,22-tetraoxo-9-(propan-2-yl)-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]Heptacos-10-en-12-yl]benzenecarboximidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241515132D          

 45 49  0  0  0  0            999 V2000
   -0.3138    2.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    2.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360    2.5118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609    2.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    1.8162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    3.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392    3.9531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407    4.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3656    4.6863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174    5.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004241515132D          

 45 49  0  0  0  0            999 V2000
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    0.5111    2.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360    2.5118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609    2.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    1.8162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    3.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392    3.9531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407    4.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3656    4.6863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174    5.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    5.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692    6.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708    6.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957    6.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190    6.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3874    3.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    3.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107    2.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091    1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    0.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826    1.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277   -1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261   -1.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012   -1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779   -1.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -0.3458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577    1.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312    0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921    1.0579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095    1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492    2.1026    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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
  4 44  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0146041

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1NC(=O)C(NC(=O)C2=CC=CC=C2)C(C)OC(=O)C2CCCCN2C(=O)C2CCCCN2C(=O)C2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H45N5O7/c1-20(2)26-32(43)37-19-11-16-24(37)30(41)36-17-9-7-14-23(36)31(42)38-18-10-8-15-25(38)33(44)45-21(3)27(29(40)34-26)35-28(39)22-12-5-4-6-13-22/h4-6,12-13,20-21,23-27H,7-11,14-19H2,1-3H3,(H,34,40)(H,35,39)

> <INCHI_KEY>
DZRYOWIZOWQPCR-UHFFFAOYSA-N

> <FORMULA>
C33H45N5O7

> <MOLECULAR_WEIGHT>
623.751

> <EXACT_MASS>
623.331898809

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
63.96039620788648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[13-methyl-2,8,11,15,22-pentaoxo-9-(propan-2-yl)-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacosan-12-yl]benzamide

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.576999204333333

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.110634850038398

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.102905130129448

> <JCHEM_PKA_STRONGEST_BASIC>
-1.270696312723758

> <JCHEM_POLAR_SURFACE_AREA>
145.43

> <JCHEM_REFRACTIVITY>
163.53640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{9-isopropyl-13-methyl-2,8,11,15,22-pentaoxo-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacosan-12-yl}benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -0.586   4.642   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.954   4.665   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.704   6.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.744   3.343   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.494   4.689   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.034   4.712   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.824   3.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.783   6.057   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.993   7.379   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.743   8.724   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.283   8.748   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.953  10.046   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.413  10.023   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.623  11.345   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.372  12.690   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.912  12.713   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.702  11.391   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.323   6.081   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.073   7.426   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.113   4.759   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.364   3.414   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.132   2.490   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.154   2.092   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.694   2.115   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.484   0.793   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.734  -0.552   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.194  -0.575   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       6.404   0.747   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       4.864   0.723   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.074   2.045   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.115  -0.622   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.905  -1.944   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.155  -3.289   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.616  -3.313   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.825  -1.991   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       2.575  -0.645   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       1.785   0.676   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.534   2.022   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.245   0.653   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.768  -0.507   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.184   0.098   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.047   1.632   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      -0.545   1.975   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       0.204   3.320   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.212   3.925   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   44                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    8   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31   37                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   39   44                                                  
CONECT   44   43    4   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Value	Source
N-[11-Hydroxy-13-methyl-2,8,15,22-tetraoxo-9-(propan-2-yl)-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacos-10-en-12-yl]benzenecarboximidate	Generator

Chemical Formula

C₃₃H₄₅N₅O₇

Average Mass

623.7510 Da

Monoisotopic Mass

623.33190 Da

IUPAC Name

N-[13-methyl-2,8,11,15,22-pentaoxo-9-(propan-2-yl)-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacosan-12-yl]benzamide

Traditional Name

N-{9-isopropyl-13-methyl-2,8,11,15,22-pentaoxo-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacosan-12-yl}benzamide

CAS Registry Number

Not Available

SMILES

CC(C)C1NC(=O)C(NC(=O)C2=CC=CC=C2)C(C)OC(=O)C2CCCCN2C(=O)C2CCCCN2C(=O)C2CCCN2C1=O

InChI Identifier

InChI=1S/C33H45N5O7/c1-20(2)26-32(43)37-19-11-16-24(37)30(41)36-17-9-7-14-23(36)31(42)38-18-10-8-15-25(38)33(44)45-21(3)27(29(40)34-26)35-28(39)22-12-5-4-6-13-22/h4-6,12-13,20-21,23-27H,7-11,14-19H2,1-3H3,(H,34,40)(H,35,39)

InChI Key

DZRYOWIZOWQPCR-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

Species Name	Source	Reference
Penicillium brevicompactum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Benzamide
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Piperidine
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Azacycle
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
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	2.02	ALOGPS
logP	1.58	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.1	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.43 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	163.54 m³·mol⁻¹	ChemAxon
Polarizability	63.96 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

73802604

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{11-hydroxy-9-isopropyl-13-methyl-2,8,15,22-tetraoxo-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacos-10-en-12-yl}benzenecarboximidic acid (NP0146041)

MOL for NP0146041 (n-{11-hydroxy-9-isopropyl-13-methyl-2,8,15,22-tetraoxo-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacos-10-en-12-yl}benzenecarboximidic acid)

3D MOL for NP0146041 (n-{11-hydroxy-9-isopropyl-13-methyl-2,8,15,22-tetraoxo-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacos-10-en-12-yl}benzenecarboximidic acid)

3D SDF for NP0146041 (n-{11-hydroxy-9-isopropyl-13-methyl-2,8,15,22-tetraoxo-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacos-10-en-12-yl}benzenecarboximidic acid)

3D-SDF for NP0146041 (n-{11-hydroxy-9-isopropyl-13-methyl-2,8,15,22-tetraoxo-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacos-10-en-12-yl}benzenecarboximidic acid)

PDB for NP0146041 (n-{11-hydroxy-9-isopropyl-13-methyl-2,8,15,22-tetraoxo-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacos-10-en-12-yl}benzenecarboximidic acid)

3D PDB for NP0146041 (n-{11-hydroxy-9-isopropyl-13-methyl-2,8,15,22-tetraoxo-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacos-10-en-12-yl}benzenecarboximidic acid)

SMILES for NP0146041 (n-{11-hydroxy-9-isopropyl-13-methyl-2,8,15,22-tetraoxo-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacos-10-en-12-yl}benzenecarboximidic acid)

INCHI for NP0146041 (n-{11-hydroxy-9-isopropyl-13-methyl-2,8,15,22-tetraoxo-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacos-10-en-12-yl}benzenecarboximidic acid)

Structure for NP0146041 (n-{11-hydroxy-9-isopropyl-13-methyl-2,8,15,22-tetraoxo-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacos-10-en-12-yl}benzenecarboximidic acid)

3D Structure for NP0146041 (n-{11-hydroxy-9-isopropyl-13-methyl-2,8,15,22-tetraoxo-14-oxa-1,7,10,21-tetraazatetracyclo[21.4.0.0³,⁷.0¹⁶,²¹]heptacos-10-en-12-yl}benzenecarboximidic acid)