NP-MRD: Showing NP-Card for 12,18-dibenzyl-1,4,7,10,13,16-hexahydroxy-9-(hydroxymethyl)-15-methyl-6-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one (NP0319566)

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Record Information

Version

2.0

Created at

2022-09-11 20:39:36 UTC

Updated at

2022-09-11 20:39:36 UTC

NP-MRD ID

NP0319566

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12,18-dibenzyl-1,4,7,10,13,16-hexahydroxy-9-(hydroxymethyl)-15-methyl-6-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one

Description

AC1L435Y belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. AC1L435Y is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241515542D          

 52 55  0  0  0  0            999 V2000
    6.5715    1.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4627    1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1165    0.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7001    0.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5913    0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287   -0.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571    0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4866    1.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561    0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2266   -0.6877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051   -0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286   -0.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5 51  1  0  0  0  0
 51 52  2  0  0  0  0
M  END

     RDKit          3D

101104  0  0  0  0  0  0  0  0999 V2000
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 38 39  2  0
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 40 41  2  0
 41 42  1  0
 42 43  2  0
 36 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 47 50  1  0
 50 51  1  0
 51 52  2  0
 51  5  1  0
 17 13  1  0
 27 22  1  0
 43 38  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  3 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  1
  6 63  1  0
  9 64  1  0
  9 65  1  0
 10 66  1  0
 13 67  1  6
 14 68  1  0
 14 69  1  0
 15 70  1  0
 15 71  1  0
 16 72  1  0
 16 73  1  0
 20 74  1  1
 21 75  1  0
 21 76  1  0
 23 77  1  0
 24 78  1  0
 25 79  1  0
 26 80  1  0
 27 81  1  0
 28 82  1  0
 31 83  1  6
 32 84  1  0
 32 85  1  0
 32 86  1  0
 33 87  1  0
 36 88  1  6
 37 89  1  0
 37 90  1  0
 39 91  1  0
 40 92  1  0
 41 93  1  0
 42 94  1  0
 43 95  1  0
 44 96  1  0
 47 97  1  6
 48 98  1  0
 48 99  1  0
 49100  1  0
 50101  1  0
M  END


  Mrv1533004241515542D          

 52 55  0  0  0  0            999 V2000
    6.5715    1.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4627    1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1165    0.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7001    0.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5913    0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287   -0.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571    0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4866    1.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561    0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2266   -0.6877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051   -0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286   -0.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601   -1.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723   -1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620   -2.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436   -2.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5366   -2.1864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838   -2.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -3.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545   -3.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0017   -4.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781   -4.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252   -4.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984   -4.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692   -4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164   -3.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8073   -3.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782   -3.6604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5350   -4.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844   -5.0588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3424   -4.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992   -5.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929   -3.9996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -4.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8031   -5.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020   -3.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0751   -4.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2122   -4.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9853   -5.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1223   -5.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4864   -6.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7133   -6.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762   -5.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1649   -2.9486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8721   -2.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5937   -2.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8578   -1.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5650   -1.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2866   -1.6742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1363   -1.2989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2451   -0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0077   -0.1664    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  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
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 20 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
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 47 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>
NP0319566

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1NC(=O)CNC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C(C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H49N7O8/c1-22(2)17-26-34(49)43-29(21-45)35(50)41-27(18-24-11-6-4-7-12-24)33(48)39-23(3)32(47)42-28(19-25-13-8-5-9-14-25)37(52)44-16-10-15-30(44)36(51)38-20-31(46)40-26/h4-9,11-14,22-23,26-30,45H,10,15-21H2,1-3H3,(H,38,51)(H,39,48)(H,40,46)(H,41,50)(H,42,47)(H,43,49)

> <INCHI_KEY>
VYIVDIARTLHCNH-UHFFFAOYSA-N

> <FORMULA>
C37H49N7O8

> <MOLECULAR_WEIGHT>
719.84

> <EXACT_MASS>
719.364261566

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
74.08816590264763

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12,18-dibenzyl-9-(hydroxymethyl)-15-methyl-6-(2-methylpropyl)-docosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,4,7,10,13,16,19-heptone

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
-0.5318787209999998

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.906538965618308

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.478770098925633

> <JCHEM_PKA_STRONGEST_BASIC>
-2.84439951881708

> <JCHEM_POLAR_SURFACE_AREA>
215.14

> <JCHEM_REFRACTIVITY>
188.7323

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12,18-dibenzyl-9-(hydroxymethyl)-15-methyl-6-(2-methylpropyl)-hexadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,4,7,10,13,16,19-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      12.267   3.682   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.064   2.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.284   1.216   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.640   1.568   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.437   0.041   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       9.013  -0.546   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       7.947   0.564   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.375   2.044   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.451   0.196   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.023  -1.284   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.490  -1.425   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.600  -0.168   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.846  -2.824   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.375  -3.282   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.356  -4.821   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.441  -5.090   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.735  -4.081   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.890  -5.369   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.400  -5.760   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.582  -6.744   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.736  -8.032   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.199  -7.943   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.354  -9.230   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.184  -9.142   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.876  -7.766   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.031  -6.479   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.507  -6.567   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       6.119  -6.833   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       6.599  -8.296   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.571  -9.443   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.106  -8.613   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.585 -10.076   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       9.133  -7.466   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      10.577  -8.004   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.832  -9.522   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.764  -7.023   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.207  -7.560   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.463  -9.079   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.906  -9.617   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.162 -11.135   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.975 -12.116   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.531 -11.578   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.276 -10.060   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      11.508  -5.504   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      12.828  -4.711   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      14.175  -5.458   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      12.801  -3.171   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.121  -2.378   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      15.468  -3.125   0.000  0.00  0.00           O+0
HETATM   50  N   UNK     0      11.454  -2.425   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      11.658  -0.898   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      13.081  -0.311   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   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   20   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
CONECT   44   36   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47   51                                                       
CONECT   51   50    5   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₉N₇O₈

Average Mass

719.8400 Da

Monoisotopic Mass

719.36426 Da

IUPAC Name

12,18-dibenzyl-9-(hydroxymethyl)-15-methyl-6-(2-methylpropyl)-docosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,4,7,10,13,16,19-heptone

Traditional Name

12,18-dibenzyl-9-(hydroxymethyl)-15-methyl-6-(2-methylpropyl)-hexadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,4,7,10,13,16,19-heptone

CAS Registry Number

Not Available

SMILES

CC(C)CC1NC(=O)CNC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C(C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC1=O

InChI Identifier

InChI=1S/C37H49N7O8/c1-22(2)17-26-34(49)43-29(21-45)35(50)41-27(18-24-11-6-4-7-12-24)33(48)39-23(3)32(47)42-28(19-25-13-8-5-9-14-25)37(52)44-16-10-15-30(44)36(51)38-20-31(46)40-26/h4-9,11-14,22-23,26-30,45H,10,15-21H2,1-3H3,(H,38,51)(H,39,48)(H,40,46)(H,41,50)(H,42,47)(H,43,49)

InChI Key

VYIVDIARTLHCNH-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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Lactam
Carboxamide group
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
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	0.95	ALOGPS
logP	-0.53	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.48	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	215.14 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	188.73 m³·mol⁻¹	ChemAxon
Polarizability	74.09 Å³	ChemAxon
Number of Rings	4	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

178097

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12,18-dibenzyl-1,4,7,10,13,16-hexahydroxy-9-(hydroxymethyl)-15-methyl-6-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one (NP0319566)

MOL for NP0319566 (12,18-dibenzyl-1,4,7,10,13,16-hexahydroxy-9-(hydroxymethyl)-15-methyl-6-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D MOL for NP0319566 (12,18-dibenzyl-1,4,7,10,13,16-hexahydroxy-9-(hydroxymethyl)-15-methyl-6-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D SDF for NP0319566 (12,18-dibenzyl-1,4,7,10,13,16-hexahydroxy-9-(hydroxymethyl)-15-methyl-6-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D-SDF for NP0319566 (12,18-dibenzyl-1,4,7,10,13,16-hexahydroxy-9-(hydroxymethyl)-15-methyl-6-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

PDB for NP0319566 (12,18-dibenzyl-1,4,7,10,13,16-hexahydroxy-9-(hydroxymethyl)-15-methyl-6-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D PDB for NP0319566 (12,18-dibenzyl-1,4,7,10,13,16-hexahydroxy-9-(hydroxymethyl)-15-methyl-6-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

SMILES for NP0319566 (12,18-dibenzyl-1,4,7,10,13,16-hexahydroxy-9-(hydroxymethyl)-15-methyl-6-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

INCHI for NP0319566 (12,18-dibenzyl-1,4,7,10,13,16-hexahydroxy-9-(hydroxymethyl)-15-methyl-6-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

Structure for NP0319566 (12,18-dibenzyl-1,4,7,10,13,16-hexahydroxy-9-(hydroxymethyl)-15-methyl-6-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D Structure for NP0319566 (12,18-dibenzyl-1,4,7,10,13,16-hexahydroxy-9-(hydroxymethyl)-15-methyl-6-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)