NP-MRD: Showing NP-Card for methyl (3r,21s,22s)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-22-(3-methoxy-3-oxopropyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate (NP0229519)

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Record Information

Version

2.0

Created at

2022-09-06 09:36:48 UTC

Updated at

2022-09-06 09:36:48 UTC

NP-MRD ID

NP0229519

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (3r,21s,22s)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-22-(3-methoxy-3-oxopropyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062211362D          

 46 51  0  0  1  0            999 V2000
   10.2918   -1.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2144   -0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4644   -0.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3016    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4821    0.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1384   -0.2987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7455   -0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875   -1.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9055   -2.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1555   -2.1391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5969   -2.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0017   -3.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6580   -4.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1357   -4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8105   -3.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4176   -3.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2049   -3.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5561   -2.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4548   -1.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9683   -0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5199   -2.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8603    2.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9664    0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480    1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980    0.6842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0359    2.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2161    3.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090    3.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8217    3.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7892    4.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821    5.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 33 34  2  0  0  0  0
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 37  6  1  4  0  0  0
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 38 39  1  6  0  0  0
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 40 41  1  1  0  0  0
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 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

     RDKit          3D

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    2.8150    3.6693   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309062211362D          

 46 51  0  0  1  0            999 V2000
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    7.8105   -3.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4176   -3.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2049   -3.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5561   -2.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714   -1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4548   -1.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9683   -0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862   -1.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199   -2.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -0.1637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812    0.5068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9244    1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    1.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171    1.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603    2.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9664    0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480    1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980    0.6842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8566    1.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8974    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4518    2.0102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7955    2.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430    1.8474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0359    2.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2161    3.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090    3.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8217    3.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7892    4.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821    5.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  0  0  0
 19 12  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37  6  1  4  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0229519

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=C2C=C3N=C4\C([C@@H](C(=O)OC)C(=O)C4=C3C)=C3/NC(=CC4=NC(=CC(=N2)C1=CO)C(C=C)=C4C)[C@@H](C)[C@@H]3CCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C36H36N4O6/c1-8-19-16(3)23-12-24-17(4)21(10-11-29(42)45-6)33(39-24)31-32(36(44)46-7)35(43)30-18(5)25(40-34(30)31)13-27-20(9-2)22(15-41)28(38-27)14-26(19)37-23/h8,12-15,17,21,32,39,41H,1,9-11H2,2-7H3/b22-15?,24-12?,25-13?,26-14?,33-31-/t17-,21-,32+/m0/s1

> <INCHI_KEY>
LDAXOIIEQDPAJA-HSMUFFHWSA-N

> <FORMULA>
C36H36N4O6

> <MOLECULAR_WEIGHT>
620.706

> <EXACT_MASS>
620.263484895

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
71.07502155698612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-22-(3-methoxy-3-oxopropyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate

> <JCHEM_LOGP>
-0.9179850392453631

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.639507767128858

> <JCHEM_PKA_STRONGEST_ACIDIC>
-9.87877335403854

> <JCHEM_PKA_STRONGEST_BASIC>
16.59418531089854

> <JCHEM_POLAR_SURFACE_AREA>
139.01

> <JCHEM_REFRACTIVITY>
181.71220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-22-(3-methoxy-3-oxopropyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      19.211  -3.019   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.067  -1.486   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.667  -0.845   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.363   0.665   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.406   1.798   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.833   0.842   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      15.192  -0.558   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      16.325  -1.600   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.843  -3.543   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.757  -4.635   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      13.357  -3.993   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      12.314  -5.126   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.070  -6.468   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.428  -7.868   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.320  -9.124   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.580  -6.164   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.713  -7.207   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      17.182  -6.747   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.371  -4.645   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.280  -3.558   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      10.182  -2.310   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       9.274  -1.067   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.811  -1.546   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.814  -3.086   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.570  -3.994   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.903  -0.302   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.363  -0.306   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.805   0.946   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.326   2.409   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.353   3.556   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.819   2.726   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.339   4.190   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.271   0.473   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.356   1.919   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      11.756   1.277   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      12.799   2.411   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.742   1.929   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.043   3.752   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.685   5.152   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.534   3.448   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.400   4.491   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.737   5.994   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.603   7.037   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.134   6.577   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.940   8.540   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.807   9.582   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   37                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   10   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   12   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   33                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   20   25                                                  
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33   28   22   34                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36    6                                                       
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   34   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₆N₄O₆

Average Mass

620.7060 Da

Monoisotopic Mass

620.26348 Da

IUPAC Name

methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-22-(3-methoxy-3-oxopropyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1=C2C=C3N=C4\C([C@@H](C(=O)OC)C(=O)C4=C3C)=C3/NC(=CC4=NC(=CC(=N2)C1=CO)C(C=C)=C4C)[C@@H](C)[C@@H]3CCC(=O)OC

InChI Identifier

InChI=1S/C36H36N4O6/c1-8-19-16(3)23-12-24-17(4)21(10-11-29(42)45-6)33(39-24)31-32(36(44)46-7)35(43)30-18(5)25(40-34(30)31)13-27-20(9-2)22(15-41)28(38-27)14-26(19)37-23/h8,12-15,17,21,32,39,41H,1,9-11H2,2-7H3/b22-15?,24-12?,25-13?,26-14?,33-31-/t17-,21-,32+/m0/s1

InChI Key

LDAXOIIEQDPAJA-HSMUFFHWSA-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

Species Name	Source	Reference
Arabidopsis thaliana	LOTUS Database	35616633
Taraxacum formosanum	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	-0.92	ChemAxon
pKa (Strongest Acidic)	-9.9	ChemAxon
pKa (Strongest Basic)	16.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	139.01 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	181.71 m³·mol⁻¹	ChemAxon
Polarizability	71.08 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (3r,21s,22s)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-22-(3-methoxy-3-oxopropyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate (NP0229519)

MOL for NP0229519 (methyl (3r,21s,22s)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-22-(3-methoxy-3-oxopropyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate)

3D MOL for NP0229519 (methyl (3r,21s,22s)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-22-(3-methoxy-3-oxopropyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate)

3D SDF for NP0229519 (methyl (3r,21s,22s)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-22-(3-methoxy-3-oxopropyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate)

3D-SDF for NP0229519 (methyl (3r,21s,22s)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-22-(3-methoxy-3-oxopropyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate)

PDB for NP0229519 (methyl (3r,21s,22s)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-22-(3-methoxy-3-oxopropyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate)

3D PDB for NP0229519 (methyl (3r,21s,22s)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-22-(3-methoxy-3-oxopropyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate)

SMILES for NP0229519 (methyl (3r,21s,22s)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-22-(3-methoxy-3-oxopropyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate)

INCHI for NP0229519 (methyl (3r,21s,22s)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-22-(3-methoxy-3-oxopropyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate)

Structure for NP0229519 (methyl (3r,21s,22s)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-22-(3-methoxy-3-oxopropyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate)

3D Structure for NP0229519 (methyl (3r,21s,22s)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-22-(3-methoxy-3-oxopropyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate)