NP-MRD: Showing NP-Card for 15-benzyl-1,4,7,10,13-pentahydroxy-3,6,12-tris(2-methylpropyl)-9-(sec-butyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one (NP0238891)

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Record Information

Version

2.0

Created at

2022-09-06 22:22:25 UTC

Updated at

2022-09-06 22:22:25 UTC

NP-MRD ID

NP0238891

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-benzyl-1,4,7,10,13-pentahydroxy-3,6,12-tris(2-methylpropyl)-9-(sec-butyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one

Description

15-Benzyl-9-(butan-2-yl)-1,4,7,10,13-pentahydroxy-3,6,12-tris(2-methylpropyl)-3H,6H,9H,12H,15H,16H,18H,19H,20H,20aH-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 15-Benzyl-9-(butan-2-yl)-1,4,7,10,13-pentahydroxy-3,6,12-tris(2-methylpropyl)-3H,6H,9H,12H,15H,16H,18H,19H,20H,20aH-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261502152D          

 50 52  0  0  0  0            999 V2000
   10.6511   -0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8266   -0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4382   -1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -2.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6137   -1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1775   -0.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5659   -0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3904   -0.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1297    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5180    1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3426    1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7309    2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7787    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051    0.6143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8689    1.3145    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
  3  4  1  0  0  0  0
  3  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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 28 29  1  0  0  0  0
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 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
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 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
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 40 41  1  0  0  0  0
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 45 47  1  0  0  0  0
 43 48  1  0  0  0  0
 48 49  1  0  0  0  0
  5 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END

     RDKit          3D

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   -0.6792    3.0523   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
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 43100  1  6
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 45103  1  0
 46104  1  0
 46105  1  0
 46106  1  0
 47107  1  0
 47108  1  0
 47109  1  0
 48110  1  0
M  END


  Mrv1533004261502152D          

 50 52  0  0  0  0            999 V2000
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    8.6137   -1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3426    1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3051    0.6143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2573    2.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0444    1.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6082    1.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966    2.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604    3.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8211    2.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561    0.5590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315    0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3953    1.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424   -0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837   -1.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2345   -1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793   -0.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910   -1.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665   -1.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   -3.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7143   -3.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259   -3.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -3.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652   -3.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536   -2.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781   -2.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7517   -2.2973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1879   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996   -3.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124   -2.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0603   -4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4965   -5.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357   -4.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4008   -2.2420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6615   -2.9147    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
  3  4  1  0  0  0  0
  3  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
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 43 48  1  0  0  0  0
 48 49  1  0  0  0  0
  5 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0238891

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H60N6O6/c1-9-25(8)32-37(49)41-28(19-23(4)5)34(46)42-30(21-26-14-11-10-12-15-26)38(50)44-17-13-16-31(44)36(48)40-27(18-22(2)3)33(45)39-29(20-24(6)7)35(47)43-32/h10-12,14-15,22-25,27-32H,9,13,16-21H2,1-8H3,(H,39,45)(H,40,48)(H,41,49)(H,42,46)(H,43,47)

> <INCHI_KEY>
AKQUYKYHJPCGHJ-UHFFFAOYSA-N

> <FORMULA>
C38H60N6O6

> <MOLECULAR_WEIGHT>
696.934

> <EXACT_MASS>
696.457433676

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
76.23655863283486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-benzyl-9-(butan-2-yl)-3,6,12-tris(2-methylpropyl)-icosahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecane-1,4,7,10,13,16-hexone

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.8042723166666668

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.03097447778341

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.600763669814677

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6968225984891463

> <JCHEM_POLAR_SURFACE_AREA>
165.81

> <JCHEM_REFRACTIVITY>
190.7099

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-benzyl-3,6,12-tris(2-methylpropyl)-9-(sec-butyl)-tetradecahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecane-1,4,7,10,13,16-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      19.882  -1.313   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.343  -1.365   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.618  -2.723   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.432  -4.030   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.079  -2.775   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      15.265  -1.468   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      15.990  -0.109   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      17.529  -0.057   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.175   1.198   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.900   2.557   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.439   2.608   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.164   3.967   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.254   1.301   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      13.636   1.147   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      12.822   2.454   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.547   3.812   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.283   2.402   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.469   3.709   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.194   5.068   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.379   6.375   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.733   5.120   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      10.558   1.044   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       9.019   0.992   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.205   2.299   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.294  -0.367   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.799  -0.737   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.690  -2.273   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.904  -2.803   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       9.108  -1.674   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       8.383  -3.033   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.844  -3.084   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.197  -4.340   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.472  -5.698   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.933  -5.750   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.208  -7.109   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.669  -7.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.855  -5.853   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.580  -4.494   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.119  -4.443   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      10.737  -4.288   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      11.551  -5.595   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.826  -6.954   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      13.090  -5.544   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.904  -6.851   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.179  -8.210   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.993  -9.517   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.640  -8.261   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      13.815  -4.185   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      15.354  -4.134   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      16.168  -5.441   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   49                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   32   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43   49                                                       
CONECT   49   48    5   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₆₀N₆O₆

Average Mass

696.9340 Da

Monoisotopic Mass

696.45743 Da

IUPAC Name

15-benzyl-9-(butan-2-yl)-3,6,12-tris(2-methylpropyl)-icosahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecane-1,4,7,10,13,16-hexone

Traditional Name

15-benzyl-3,6,12-tris(2-methylpropyl)-9-(sec-butyl)-tetradecahydropyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecane-1,4,7,10,13,16-hexone

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC1=O

InChI Identifier

InChI=1S/C38H60N6O6/c1-9-25(8)32-37(49)41-28(19-23(4)5)34(46)42-30(21-26-14-11-10-12-15-26)38(50)44-17-13-16-31(44)36(48)40-27(18-22(2)3)33(45)39-29(20-24(6)7)35(47)43-32/h10-12,14-15,22-25,27-32H,9,13,16-21H2,1-8H3,(H,39,45)(H,40,48)(H,41,49)(H,42,46)(H,43,47)

InChI Key

AKQUYKYHJPCGHJ-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
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Lactam
Carboxamide group
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Carbonyl group
Organic oxygen 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	3.18	ALOGPS
logP	3.8	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	10.6	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	165.81 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	190.71 m³·mol⁻¹	ChemAxon
Polarizability	76.24 Å³	ChemAxon
Number of Rings	3	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

85807520

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 15-benzyl-1,4,7,10,13-pentahydroxy-3,6,12-tris(2-methylpropyl)-9-(sec-butyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one (NP0238891)

MOL for NP0238891 (15-benzyl-1,4,7,10,13-pentahydroxy-3,6,12-tris(2-methylpropyl)-9-(sec-butyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

3D MOL for NP0238891 (15-benzyl-1,4,7,10,13-pentahydroxy-3,6,12-tris(2-methylpropyl)-9-(sec-butyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

3D SDF for NP0238891 (15-benzyl-1,4,7,10,13-pentahydroxy-3,6,12-tris(2-methylpropyl)-9-(sec-butyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

3D-SDF for NP0238891 (15-benzyl-1,4,7,10,13-pentahydroxy-3,6,12-tris(2-methylpropyl)-9-(sec-butyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

PDB for NP0238891 (15-benzyl-1,4,7,10,13-pentahydroxy-3,6,12-tris(2-methylpropyl)-9-(sec-butyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

3D PDB for NP0238891 (15-benzyl-1,4,7,10,13-pentahydroxy-3,6,12-tris(2-methylpropyl)-9-(sec-butyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

SMILES for NP0238891 (15-benzyl-1,4,7,10,13-pentahydroxy-3,6,12-tris(2-methylpropyl)-9-(sec-butyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

INCHI for NP0238891 (15-benzyl-1,4,7,10,13-pentahydroxy-3,6,12-tris(2-methylpropyl)-9-(sec-butyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

Structure for NP0238891 (15-benzyl-1,4,7,10,13-pentahydroxy-3,6,12-tris(2-methylpropyl)-9-(sec-butyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

3D Structure for NP0238891 (15-benzyl-1,4,7,10,13-pentahydroxy-3,6,12-tris(2-methylpropyl)-9-(sec-butyl)-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)