NP-MRD: Showing NP-Card for 17-benzyl-28-ethyl-3,9,18,23,26-pentahydroxy-14-isopropyl-7,13,16,20,22,22,25,29-octamethyl-2,8-bis(sec-butyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,23,26-pentaene-6,12,15,21,30-pentone (NP0286701)

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Record Information

Version

2.0

Created at

2022-09-09 15:23:44 UTC

Updated at

2022-09-09 15:23:44 UTC

NP-MRD ID

NP0286701

Secondary Accession Numbers

None

Natural Product Identification

Common Name

17-benzyl-28-ethyl-3,9,18,23,26-pentahydroxy-14-isopropyl-7,13,16,20,22,22,25,29-octamethyl-2,8-bis(sec-butyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,23,26-pentaene-6,12,15,21,30-pentone

Description

17-Benzyl-2,8-bis(butan-2-yl)-28-ethyl-3,9,18,23,26-pentahydroxy-7,13,16,20,22,22,25,29-octamethyl-14-(propan-2-yl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,23,26-pentaene-6,12,15,21,30-pentone belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. 17-Benzyl-2,8-bis(butan-2-yl)-28-ethyl-3,9,18,23,26-pentahydroxy-7,13,16,20,22,22,25,29-octamethyl-14-(propan-2-yl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,23,26-pentaene-6,12,15,21,30-pentone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171516452D          

 68 69  0  0  0  0            999 V2000
   20.0052    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5783    2.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1426    2.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6670    2.5463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1973    6.1162    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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
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 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
  5 67  1  0  0  0  0
 67 68  2  0  0  0  0
M  END

     RDKit          3D

146147  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004171516452D          

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M  END
> <DATABASE_ID>
NP0286701

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1OC(=O)C(C)C(CC)NC(=O)C(C)NC(=O)C(C)(C)C(=O)C(C)NC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(C(C)C)N(C)C(=O)CNC(=O)C(C(C)CC)N(C)C(=O)CNC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C49H78N8O11/c1-16-28(6)39-44(63)50-25-36(58)56(14)38(27(4)5)46(65)55(13)35(24-33-22-20-19-21-23-33)43(62)52-31(9)41(60)49(11,12)48(67)53-32(10)42(61)54-34(18-3)30(8)47(66)68-40(29(7)17-2)45(64)51-26-37(59)57(39)15/h19-23,27-32,34-35,38-40H,16-18,24-26H2,1-15H3,(H,50,63)(H,51,64)(H,52,62)(H,53,67)(H,54,61)

> <INCHI_KEY>
FBFVXSBCWUNIQI-UHFFFAOYSA-N

> <FORMULA>
C49H78N8O11

> <MOLECULAR_WEIGHT>
955.208

> <EXACT_MASS>
954.579005364

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
103.03843635097266

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17-benzyl-2,8-bis(butan-2-yl)-28-ethyl-7,13,16,20,22,22,25,29-octamethyl-14-(propan-2-yl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.113125443000005

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.294750586286488

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.870224249297772

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9852202801506595

> <JCHEM_POLAR_SURFACE_AREA>
249.79999999999998

> <JCHEM_REFRACTIVITY>
252.93040000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-benzyl-28-ethyl-14-isopropyl-7,13,16,20,22,22,25,29-octamethyl-2,8-bis(sec-butyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      37.343   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      36.009   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.676   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      34.676  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.342   8.470   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      34.676   7.700   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      34.676   6.160   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      36.009   5.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      33.342   5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.342   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.008   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.008   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.675   3.850   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      30.675   5.390   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      29.341   6.160   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      29.341   7.700   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      28.007   5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.007   3.850   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      26.674   6.160   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      25.340   5.390   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      25.340   3.850   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      24.006   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.480   4.713   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.533   4.713   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.673   5.390   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      22.673   3.850   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      21.339   6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.339   7.700   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      20.005   5.390   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      18.045   4.753   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      18.672   7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.338   5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      17.338   8.470   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      16.004   7.700   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.338  10.010   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.004  10.780   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.672  12.320   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.005  13.090   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.338  13.090   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      20.005  10.010   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      20.005   8.470   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      21.339  10.780   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      21.339  12.320   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      22.673  10.010   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      24.006  10.780   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      25.340  10.010   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      25.340   8.470   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      26.674  10.780   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      26.674  12.320   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      28.007  13.090   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      25.340  13.090   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      25.340  14.630   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      28.007  10.010   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      28.007   8.470   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      29.341  10.780   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      29.341  12.320   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      30.675  10.010   0.000  0.00  0.00           C+0
HETATM   66  N   UNK     0      32.008  10.780   0.000  0.00  0.00           N+0
HETATM   67  C   UNK     0      33.342  10.010   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      33.968  11.417   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   67                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   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   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   48                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   44   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   61                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59                                                            
CONECT   61   56   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66    5   68                                                  
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  138    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₉H₇₈N₈O₁₁

Average Mass

955.2080 Da

Monoisotopic Mass

954.57901 Da

IUPAC Name

17-benzyl-2,8-bis(butan-2-yl)-28-ethyl-7,13,16,20,22,22,25,29-octamethyl-14-(propan-2-yl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone

Traditional Name

17-benzyl-28-ethyl-14-isopropyl-7,13,16,20,22,22,25,29-octamethyl-2,8-bis(sec-butyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone

CAS Registry Number

Not Available

SMILES

CCC(C)C1OC(=O)C(C)C(CC)NC(=O)C(C)NC(=O)C(C)(C)C(=O)C(C)NC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(C(C)C)N(C)C(=O)CNC(=O)C(C(C)CC)N(C)C(=O)CNC1=O

InChI Identifier

InChI=1S/C49H78N8O11/c1-16-28(6)39-44(63)50-25-36(58)56(14)38(27(4)5)46(65)55(13)35(24-33-22-20-19-21-23-33)43(62)52-31(9)41(60)49(11,12)48(67)53-32(10)42(61)54-34(18-3)30(8)47(66)68-40(29(7)17-2)45(64)51-26-37(59)57(39)15/h19-23,27-32,34-35,38-40H,16-18,24-26H2,1-15H3,(H,50,63)(H,51,64)(H,52,62)(H,53,67)(H,54,61)

InChI Key

FBFVXSBCWUNIQI-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 hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Carboxamide group
Carboxylic acid ester
Ketone
Lactam
Cyclic ketone
Lactone
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Oxacycle
Monocarboxylic acid or derivatives
Polyol
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organopnictogen 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	3.99	ALOGPS
logP	3.11	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	11.87	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	249.8 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	252.93 m³·mol⁻¹	ChemAxon
Polarizability	103.04 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56680787

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 17-benzyl-28-ethyl-3,9,18,23,26-pentahydroxy-14-isopropyl-7,13,16,20,22,22,25,29-octamethyl-2,8-bis(sec-butyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,23,26-pentaene-6,12,15,21,30-pentone (NP0286701)

MOL for NP0286701 (17-benzyl-28-ethyl-3,9,18,23,26-pentahydroxy-14-isopropyl-7,13,16,20,22,22,25,29-octamethyl-2,8-bis(sec-butyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,23,26-pentaene-6,12,15,21,30-pentone)

3D MOL for NP0286701 (17-benzyl-28-ethyl-3,9,18,23,26-pentahydroxy-14-isopropyl-7,13,16,20,22,22,25,29-octamethyl-2,8-bis(sec-butyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,23,26-pentaene-6,12,15,21,30-pentone)

3D SDF for NP0286701 (17-benzyl-28-ethyl-3,9,18,23,26-pentahydroxy-14-isopropyl-7,13,16,20,22,22,25,29-octamethyl-2,8-bis(sec-butyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,23,26-pentaene-6,12,15,21,30-pentone)

3D-SDF for NP0286701 (17-benzyl-28-ethyl-3,9,18,23,26-pentahydroxy-14-isopropyl-7,13,16,20,22,22,25,29-octamethyl-2,8-bis(sec-butyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,23,26-pentaene-6,12,15,21,30-pentone)

PDB for NP0286701 (17-benzyl-28-ethyl-3,9,18,23,26-pentahydroxy-14-isopropyl-7,13,16,20,22,22,25,29-octamethyl-2,8-bis(sec-butyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,23,26-pentaene-6,12,15,21,30-pentone)

3D PDB for NP0286701 (17-benzyl-28-ethyl-3,9,18,23,26-pentahydroxy-14-isopropyl-7,13,16,20,22,22,25,29-octamethyl-2,8-bis(sec-butyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,23,26-pentaene-6,12,15,21,30-pentone)

SMILES for NP0286701 (17-benzyl-28-ethyl-3,9,18,23,26-pentahydroxy-14-isopropyl-7,13,16,20,22,22,25,29-octamethyl-2,8-bis(sec-butyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,23,26-pentaene-6,12,15,21,30-pentone)

INCHI for NP0286701 (17-benzyl-28-ethyl-3,9,18,23,26-pentahydroxy-14-isopropyl-7,13,16,20,22,22,25,29-octamethyl-2,8-bis(sec-butyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,23,26-pentaene-6,12,15,21,30-pentone)

Structure for NP0286701 (17-benzyl-28-ethyl-3,9,18,23,26-pentahydroxy-14-isopropyl-7,13,16,20,22,22,25,29-octamethyl-2,8-bis(sec-butyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,23,26-pentaene-6,12,15,21,30-pentone)

3D Structure for NP0286701 (17-benzyl-28-ethyl-3,9,18,23,26-pentahydroxy-14-isopropyl-7,13,16,20,22,22,25,29-octamethyl-2,8-bis(sec-butyl)-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriaconta-3,9,18,23,26-pentaene-6,12,15,21,30-pentone)