NP-MRD: Showing NP-Card for 3,9-dibenzyl-1,10-dihydroxy-6-isopropyl-5,8-dimethyl-17-(2-methylpropyl)-3h,6h,9h,12h,13h,14h,17h,20h,21h,22h,22ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacycloicosane-4,7,15,18-tetrone (NP0241615)

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Record Information

Version

2.0

Created at

2022-09-07 01:44:40 UTC

Updated at

2022-09-07 01:44:40 UTC

NP-MRD ID

NP0241615

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,9-dibenzyl-1,10-dihydroxy-6-isopropyl-5,8-dimethyl-17-(2-methylpropyl)-3h,6h,9h,12h,13h,14h,17h,20h,21h,22h,22ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacycloicosane-4,7,15,18-tetrone

Description

3,9-Dibenzyl-1,10-dihydroxy-5,8-dimethyl-17-(2-methylpropyl)-6-(propan-2-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,15H,17H,18H,20H,21H,22H,22aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacycloicosane-4,7,15,18-tetrone 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. 3,9-Dibenzyl-1,10-dihydroxy-5,8-dimethyl-17-(2-methylpropyl)-6-(propan-2-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,15H,17H,18H,20H,21H,22H,22aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacycloicosane-4,7,15,18-tetrone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201501292D          

 52 55  0  0  0  0            999 V2000
    7.1945    1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6607   -0.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4682   -0.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6965   -2.9499    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
  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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 27  1  0  0  0  0
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 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
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 37 38  2  0  0  0  0
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 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  2  0  0  0  0
M  END

     RDKit          3D

107110  0  0  0  0  0  0  0  0999 V2000
    6.5266    1.1666    0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823    1.4699    1.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4389    3.0720    1.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0195    4.3843    1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8299   -2.0966    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
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 43100  1  0
 46101  1  6
 47102  1  0
 47103  1  0
 48104  1  0
 48105  1  0
 49106  1  0
 49107  1  0
M  END


  Mrv1533004201501292D          

 52 55  0  0  0  0            999 V2000
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   10.9901   -1.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3488   -1.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0915   -2.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2841   -2.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1189   -2.4425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6691   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3114   -2.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7612   -1.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0542   -3.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6044   -4.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3472   -4.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4119   -3.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2467   -3.5647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6965   -2.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9895   -4.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5397   -4.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1820   -4.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248   -5.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1173   -5.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601   -6.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526   -6.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024   -5.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7596   -5.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -4.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318   -3.9030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890   -3.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4428   -2.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3388   -2.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5138   -2.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611   -1.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9300   -1.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5960   -1.7205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035   -1.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9537   -2.1661    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  2  0  0  0  0
  7  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  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 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
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0241615

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1OC(=O)CCCNC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H55N5O7/c1-26(2)23-33-39(50)45-22-14-19-31(45)37(48)42-30(24-28-15-9-7-10-16-28)38(49)44(6)35(27(3)4)40(51)43(5)32(25-29-17-11-8-12-18-29)36(47)41-21-13-20-34(46)52-33/h7-12,15-18,26-27,30-33,35H,13-14,19-25H2,1-6H3,(H,41,47)(H,42,48)

> <INCHI_KEY>
HCOTXJLNZFZNAB-UHFFFAOYSA-N

> <FORMULA>
C40H55N5O7

> <MOLECULAR_WEIGHT>
717.908

> <EXACT_MASS>
717.410149131

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
78.3113972831165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,9-dibenzyl-5,8-dimethyl-17-(2-methylpropyl)-6-(propan-2-yl)-icosahydro-1H-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacycloicosane-1,4,7,10,15,18-hexone

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
3.641232140999999

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.342684026916945

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.40572484424225

> <JCHEM_PKA_STRONGEST_BASIC>
-3.044251257616658

> <JCHEM_POLAR_SURFACE_AREA>
145.43

> <JCHEM_REFRACTIVITY>
196.1848

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,9-dibenzyl-6-isopropyl-5,8-dimethyl-17-(2-methylpropyl)-dodecahydro-2H-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacycloicosane-1,4,7,10,15,18-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      13.430   2.146   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.886   1.178   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.859   2.325   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.406  -0.285   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.433  -1.433   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.941  -1.117   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.421   0.346   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.394   1.494   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.928   0.662   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.955  -0.485   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.462  -0.170   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      19.490  -1.317   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      19.009  -2.780   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      20.515  -3.105   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      17.502  -3.096   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.529  -4.243   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.036  -3.928   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.517  -2.464   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.024  -2.149   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.051  -3.296   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.571  -4.759   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.064  -5.075   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      17.022  -4.559   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      18.049  -5.707   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.515  -4.875   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      14.488  -3.728   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      15.034  -6.338   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.062  -7.486   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.581  -8.949   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.569  -7.170   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      13.527  -6.654   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      12.500  -5.507   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.047  -8.117   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      14.074  -9.265   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.540  -8.433   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.060  -9.896   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.552 -10.212   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.072 -11.675   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.565 -11.991   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.538 -10.844   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.018  -9.380   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.525  -9.065   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      10.513  -7.286   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      10.993  -5.822   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.027  -4.681   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.966  -4.675   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.426  -4.670   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.954  -3.204   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.203  -2.303   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      10.446  -3.212   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      11.953  -2.896   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      12.980  -4.043   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   51                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   15   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   43                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43   35   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   50                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   46   51                                                  
CONECT   51   50    5   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

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Synonyms

Not Available

Chemical Formula

C₄₀H₅₅N₅O₇

Average Mass

717.9080 Da

Monoisotopic Mass

717.41015 Da

IUPAC Name

3,9-dibenzyl-5,8-dimethyl-17-(2-methylpropyl)-6-(propan-2-yl)-icosahydro-1H-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacycloicosane-1,4,7,10,15,18-hexone

Traditional Name

3,9-dibenzyl-6-isopropyl-5,8-dimethyl-17-(2-methylpropyl)-dodecahydro-2H-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacycloicosane-1,4,7,10,15,18-hexone

CAS Registry Number

Not Available

SMILES

CC(C)CC1OC(=O)CCCNC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C1=O

InChI Identifier

InChI=1S/C40H55N5O7/c1-26(2)23-33-39(50)45-22-14-19-31(45)37(48)42-30(24-28-15-9-7-10-16-28)38(49)44(6)35(27(3)4)40(51)43(5)32(25-29-17-11-8-12-18-29)36(47)41-21-13-20-34(46)52-33/h7-12,15-18,26-27,30-33,35H,13-14,19-25H2,1-6H3,(H,41,47)(H,42,48)

InChI Key

HCOTXJLNZFZNAB-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 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
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organopnictogen 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	3.92	ALOGPS
logP	3.64	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.41	ChemAxon
pKa (Strongest Basic)	-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	7	ChemAxon
Refractivity	196.18 m³·mol⁻¹	ChemAxon
Polarizability	78.31 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

85298756

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,9-dibenzyl-1,10-dihydroxy-6-isopropyl-5,8-dimethyl-17-(2-methylpropyl)-3h,6h,9h,12h,13h,14h,17h,20h,21h,22h,22ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacycloicosane-4,7,15,18-tetrone (NP0241615)

MOL for NP0241615 (3,9-dibenzyl-1,10-dihydroxy-6-isopropyl-5,8-dimethyl-17-(2-methylpropyl)-3h,6h,9h,12h,13h,14h,17h,20h,21h,22h,22ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacycloicosane-4,7,15,18-tetrone)

3D MOL for NP0241615 (3,9-dibenzyl-1,10-dihydroxy-6-isopropyl-5,8-dimethyl-17-(2-methylpropyl)-3h,6h,9h,12h,13h,14h,17h,20h,21h,22h,22ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacycloicosane-4,7,15,18-tetrone)

3D SDF for NP0241615 (3,9-dibenzyl-1,10-dihydroxy-6-isopropyl-5,8-dimethyl-17-(2-methylpropyl)-3h,6h,9h,12h,13h,14h,17h,20h,21h,22h,22ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacycloicosane-4,7,15,18-tetrone)

3D-SDF for NP0241615 (3,9-dibenzyl-1,10-dihydroxy-6-isopropyl-5,8-dimethyl-17-(2-methylpropyl)-3h,6h,9h,12h,13h,14h,17h,20h,21h,22h,22ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacycloicosane-4,7,15,18-tetrone)

PDB for NP0241615 (3,9-dibenzyl-1,10-dihydroxy-6-isopropyl-5,8-dimethyl-17-(2-methylpropyl)-3h,6h,9h,12h,13h,14h,17h,20h,21h,22h,22ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacycloicosane-4,7,15,18-tetrone)

3D PDB for NP0241615 (3,9-dibenzyl-1,10-dihydroxy-6-isopropyl-5,8-dimethyl-17-(2-methylpropyl)-3h,6h,9h,12h,13h,14h,17h,20h,21h,22h,22ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacycloicosane-4,7,15,18-tetrone)

SMILES for NP0241615 (3,9-dibenzyl-1,10-dihydroxy-6-isopropyl-5,8-dimethyl-17-(2-methylpropyl)-3h,6h,9h,12h,13h,14h,17h,20h,21h,22h,22ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacycloicosane-4,7,15,18-tetrone)

INCHI for NP0241615 (3,9-dibenzyl-1,10-dihydroxy-6-isopropyl-5,8-dimethyl-17-(2-methylpropyl)-3h,6h,9h,12h,13h,14h,17h,20h,21h,22h,22ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacycloicosane-4,7,15,18-tetrone)

Structure for NP0241615 (3,9-dibenzyl-1,10-dihydroxy-6-isopropyl-5,8-dimethyl-17-(2-methylpropyl)-3h,6h,9h,12h,13h,14h,17h,20h,21h,22h,22ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacycloicosane-4,7,15,18-tetrone)

3D Structure for NP0241615 (3,9-dibenzyl-1,10-dihydroxy-6-isopropyl-5,8-dimethyl-17-(2-methylpropyl)-3h,6h,9h,12h,13h,14h,17h,20h,21h,22h,22ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacycloicosane-4,7,15,18-tetrone)