NP-MRD: Showing NP-Card for 5,11-dibenzyl-6,9,15,18-tetrahydroxy-2-isopropyl-8-(2-methanesulfonylethyl)-4,13,17,21-tetramethyl-14-(2-methylpropyl)-20-propyl-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,9,15,18-tetraene-3,12,22-trione (NP0330782)

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Record Information

Version

2.0

Created at

2022-09-12 16:28:29 UTC

Updated at

2022-09-12 16:28:29 UTC

NP-MRD ID

NP0330782

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,11-dibenzyl-6,9,15,18-tetrahydroxy-2-isopropyl-8-(2-methanesulfonylethyl)-4,13,17,21-tetramethyl-14-(2-methylpropyl)-20-propyl-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,9,15,18-tetraene-3,12,22-trione

Description

5,11-Dibenzyl-6,9,15,18-tetrahydroxy-8-(2-methanesulfonylethyl)-4,13,17,21-tetramethyl-14-(2-methylpropyl)-2-(propan-2-yl)-20-propyl-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,9,15,18-tetraene-3,12,22-trione 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. 5,11-Dibenzyl-6,9,15,18-tetrahydroxy-8-(2-methanesulfonylethyl)-4,13,17,21-tetramethyl-14-(2-methylpropyl)-2-(propan-2-yl)-20-propyl-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,9,15,18-tetraene-3,12,22-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241505512D          

 63 65  0  0  0  0            999 V2000
    7.1447   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9652    7.5112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 23 24  1  0  0  0  0
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 24 29  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 61 63  1  0  0  0  0
M  END

     RDKit          3D

131133  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004241505512D          

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M  END
> <DATABASE_ID>
NP0330782

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC1NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(CC2=CC=CC=C2)NC(=O)C(CCS(C)(=O)=O)NC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(OC(=O)C1C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H68N6O10S/c1-11-18-34-30(6)46(59)62-39(29(4)5)45(58)52(9)38(27-33-21-16-13-17-22-33)43(56)49-35(23-24-63(10,60)61)41(54)50-36(26-32-19-14-12-15-20-32)44(57)51(8)37(25-28(2)3)42(55)47-31(7)40(53)48-34/h12-17,19-22,28-31,34-39H,11,18,23-27H2,1-10H3,(H,47,55)(H,48,53)(H,49,56)(H,50,54)

> <INCHI_KEY>
KSNLKLIQGHRTKX-UHFFFAOYSA-N

> <FORMULA>
C46H68N6O10S

> <MOLECULAR_WEIGHT>
897.14

> <EXACT_MASS>
896.471763588

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
95.51128183137124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,11-dibenzyl-8-(2-methanesulfonylethyl)-4,13,17,21-tetramethyl-14-(2-methylpropyl)-2-(propan-2-yl)-20-propyl-1-oxa-4,7,10,13,16,19-hexaazacyclodocosane-3,6,9,12,15,18,22-heptone

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
2.852883039333334

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.4028084680284

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.789098572509664

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8437906465362714

> <JCHEM_POLAR_SURFACE_AREA>
217.45999999999998

> <JCHEM_REFRACTIVITY>
237.75420000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,11-dibenzyl-2-isopropyl-8-(2-methanesulfonylethyl)-4,13,17,21-tetramethyl-14-(2-methylpropyl)-20-propyl-1-oxa-4,7,10,13,16,19-hexaazacyclodocosane-3,6,9,12,15,18,22-heptone

> <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      13.337  21.560   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  20.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  19.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      13.337  18.480   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      14.670  17.710   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      16.004  18.480   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.670  16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004  15.400   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      13.337  15.400   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.868  14.021   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.670  14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004  12.320   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      12.003  11.550   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       9.336   8.470   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   36  S   UNK     0       5.335   4.620   0.000  0.00  0.00           S+0
HETATM   37  O   UNK     0       6.875   4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.795   4.620   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       5.335   9.240   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.803  10.619   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0       6.668  13.090   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       9.336  13.090   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       9.336  16.170   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       8.002  18.480   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.668  17.710   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   59                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   22   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36                                                            
CONECT   40   33   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   51                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
CONECT   51   43   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   61                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57    4   60                                                  
CONECT   60   59                                                            
CONECT   61   55   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  130    0
END

View in JSmol

Synonyms

Value	Source
5,11-Dibenzyl-6,9,15,18-tetrahydroxy-8-(2-methanesulphonylethyl)-4,13,17,21-tetramethyl-14-(2-methylpropyl)-2-(propan-2-yl)-20-propyl-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,9,15,18-tetraene-3,12,22-trione	Generator

Chemical Formula

C₄₆H₆₈N₆O₁₀S

Average Mass

897.1400 Da

Monoisotopic Mass

896.47176 Da

IUPAC Name

5,11-dibenzyl-8-(2-methanesulfonylethyl)-4,13,17,21-tetramethyl-14-(2-methylpropyl)-2-(propan-2-yl)-20-propyl-1-oxa-4,7,10,13,16,19-hexaazacyclodocosane-3,6,9,12,15,18,22-heptone

Traditional Name

5,11-dibenzyl-2-isopropyl-8-(2-methanesulfonylethyl)-4,13,17,21-tetramethyl-14-(2-methylpropyl)-20-propyl-1-oxa-4,7,10,13,16,19-hexaazacyclodocosane-3,6,9,12,15,18,22-heptone

CAS Registry Number

Not Available

SMILES

CCCC1NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(CC2=CC=CC=C2)NC(=O)C(CCS(C)(=O)=O)NC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(OC(=O)C1C)C(C)C

InChI Identifier

InChI=1S/C46H68N6O10S/c1-11-18-34-30(6)46(59)62-39(29(4)5)45(58)52(9)38(27-33-21-16-13-17-22-33)43(56)49-35(23-24-63(10,60)61)41(54)50-36(26-32-19-14-12-15-20-32)44(57)51(8)37(25-28(2)3)42(55)47-31(7)40(53)48-34/h12-17,19-22,28-31,34-39H,11,18,23-27H2,1-10H3,(H,47,55)(H,48,53)(H,49,56)(H,50,54)

InChI Key

KSNLKLIQGHRTKX-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
Sulfone
Sulfonyl
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Polyol
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Carboxylic acid derivative
Organosulfur compound
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.73	ALOGPS
logP	2.85	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	11.79	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	217.46 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	237.75 m³·mol⁻¹	ChemAxon
Polarizability	95.51 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,11-dibenzyl-6,9,15,18-tetrahydroxy-2-isopropyl-8-(2-methanesulfonylethyl)-4,13,17,21-tetramethyl-14-(2-methylpropyl)-20-propyl-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,9,15,18-tetraene-3,12,22-trione (NP0330782)

MOL for NP0330782 (5,11-dibenzyl-6,9,15,18-tetrahydroxy-2-isopropyl-8-(2-methanesulfonylethyl)-4,13,17,21-tetramethyl-14-(2-methylpropyl)-20-propyl-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,9,15,18-tetraene-3,12,22-trione)

3D MOL for NP0330782 (5,11-dibenzyl-6,9,15,18-tetrahydroxy-2-isopropyl-8-(2-methanesulfonylethyl)-4,13,17,21-tetramethyl-14-(2-methylpropyl)-20-propyl-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,9,15,18-tetraene-3,12,22-trione)

3D SDF for NP0330782 (5,11-dibenzyl-6,9,15,18-tetrahydroxy-2-isopropyl-8-(2-methanesulfonylethyl)-4,13,17,21-tetramethyl-14-(2-methylpropyl)-20-propyl-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,9,15,18-tetraene-3,12,22-trione)

3D-SDF for NP0330782 (5,11-dibenzyl-6,9,15,18-tetrahydroxy-2-isopropyl-8-(2-methanesulfonylethyl)-4,13,17,21-tetramethyl-14-(2-methylpropyl)-20-propyl-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,9,15,18-tetraene-3,12,22-trione)

PDB for NP0330782 (5,11-dibenzyl-6,9,15,18-tetrahydroxy-2-isopropyl-8-(2-methanesulfonylethyl)-4,13,17,21-tetramethyl-14-(2-methylpropyl)-20-propyl-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,9,15,18-tetraene-3,12,22-trione)

3D PDB for NP0330782 (5,11-dibenzyl-6,9,15,18-tetrahydroxy-2-isopropyl-8-(2-methanesulfonylethyl)-4,13,17,21-tetramethyl-14-(2-methylpropyl)-20-propyl-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,9,15,18-tetraene-3,12,22-trione)

SMILES for NP0330782 (5,11-dibenzyl-6,9,15,18-tetrahydroxy-2-isopropyl-8-(2-methanesulfonylethyl)-4,13,17,21-tetramethyl-14-(2-methylpropyl)-20-propyl-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,9,15,18-tetraene-3,12,22-trione)

INCHI for NP0330782 (5,11-dibenzyl-6,9,15,18-tetrahydroxy-2-isopropyl-8-(2-methanesulfonylethyl)-4,13,17,21-tetramethyl-14-(2-methylpropyl)-20-propyl-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,9,15,18-tetraene-3,12,22-trione)

Structure for NP0330782 (5,11-dibenzyl-6,9,15,18-tetrahydroxy-2-isopropyl-8-(2-methanesulfonylethyl)-4,13,17,21-tetramethyl-14-(2-methylpropyl)-20-propyl-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,9,15,18-tetraene-3,12,22-trione)

3D Structure for NP0330782 (5,11-dibenzyl-6,9,15,18-tetrahydroxy-2-isopropyl-8-(2-methanesulfonylethyl)-4,13,17,21-tetramethyl-14-(2-methylpropyl)-20-propyl-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,9,15,18-tetraene-3,12,22-trione)