NP-MRD: Showing NP-Card for 4-(acetyloxy)-11-(16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl)-10-hydroxy-3,5,9-trimethyl-1-(n-methylformamido)dodec-1-en-6-yl 2-(dimethylamino)propanoate (NP0246004)

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Record Information

Version

2.0

Created at

2022-09-07 07:18:20 UTC

Updated at

2022-09-07 07:18:20 UTC

NP-MRD ID

NP0246004

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(acetyloxy)-11-(16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl)-10-hydroxy-3,5,9-trimethyl-1-(n-methylformamido)dodec-1-en-6-yl 2-(dimethylamino)propanoate

Description

4-(Acetyloxy)-11-(16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl)-10-hydroxy-3,5,9-trimethyl-1-(N-methylformamido)dodec-1-en-6-yl 2-(dimethylamino)propanoate belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 4-(acetyloxy)-11-(16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl)-10-hydroxy-3,5,9-trimethyl-1-(n-methylformamido)dodec-1-en-6-yl 2-(dimethylamino)propanoate is found in Aplysia kurodai. 4-(Acetyloxy)-11-(16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl)-10-hydroxy-3,5,9-trimethyl-1-(N-methylformamido)dodec-1-en-6-yl 2-(dimethylamino)propanoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251507272D          

 67 67  0  0  0  0            999 V2000
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   -1.5585   -2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3686   -2.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3235   -5.2262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3318    0.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  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
 13 14  1  0  0  0  0
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 11 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  END

     RDKit          3D

157157  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004251507272D          

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 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 53 58  1  0  0  0  0
 58 59  1  0  0  0  0
 60 58  1  4  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  2  0  0  0  0
 11 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0246004

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(C)CC=C(C)C(CCC(C)C(O)C(C)C(O)CC=CC=CC(=O)OC(CC=C1)C(C)C(O)C(C)CCC(OC(=O)C(C)N(C)C)C(C)C(OC(C)=O)C(C)C=CN(C)C=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C53H90N2O12/c1-34-24-25-35(2)46(64-15)28-26-36(3)50(60)39(6)45(58)21-17-16-18-23-49(59)66-47(22-19-20-44(32-34)63-14)40(7)51(61)37(4)27-29-48(67-53(62)42(9)54(11)12)41(8)52(65-43(10)57)38(5)30-31-55(13)33-56/h16-20,23,25,30-31,33-34,36-42,44-48,50-52,58,60-61H,21-22,24,26-29,32H2,1-15H3

> <INCHI_KEY>
BBBHWFQBKKSMGH-UHFFFAOYSA-N

> <FORMULA>
C53H90N2O12

> <MOLECULAR_WEIGHT>
947.305

> <EXACT_MASS>
946.649376346

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
157

> <JCHEM_AVERAGE_POLARIZABILITY>
107.21621454054775

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(acetyloxy)-11-(16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl)-10-hydroxy-3,5,9-trimethyl-1-(N-methylformamido)dodec-1-en-6-yl 2-(dimethylamino)propanoate

> <ALOGPS_LOGP>
6.32

> <JCHEM_LOGP>
7.222645087333335

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.717790875555533

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.207692712931408

> <JCHEM_PKA_STRONGEST_BASIC>
6.884883159874999

> <JCHEM_POLAR_SURFACE_AREA>
181.6

> <JCHEM_REFRACTIVITY>
268.5219000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(acetyloxy)-11-(16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl)-10-hydroxy-3,5,9-trimethyl-1-(N-methylformamido)dodec-1-en-6-yl 2-(dimethylamino)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -2.405  -7.136   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.893  -6.845   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.389  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.901  -5.681   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.909  -4.517   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.421  -4.808   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.405  -3.062   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.893  -2.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.389  -1.316   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.397  -0.151   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.123  -1.025   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.628   0.431   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.140   0.722   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.644   2.177   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.636   3.341   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.156   2.468   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.164   1.304   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.660   3.923   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.652   5.087   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.172   4.214   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.677   5.669   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.181   3.050   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.677   1.595   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.685   0.431   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.181  -1.025   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -1.316   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.164  -2.771   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.172  -3.935   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.652  -3.062   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.148  -4.517   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.636  -4.808   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.132  -6.263   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.619  -6.554   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.156  -5.681   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.652  -7.136   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.932  -4.509   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.677  -6.554   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.172  -8.009   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.189  -6.263   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.197  -7.427   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.709  -7.136   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.213  -5.681   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.205  -4.517   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.693  -4.808   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      11.709  -3.062   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.221  -2.771   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      10.701  -1.898   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       9.189  -2.189   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.205  -0.442   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.717  -8.300   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.213  -9.755   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.230  -8.009   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      14.734  -6.554   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      13.726  -5.390   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      12.331  -4.737   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      14.230  -3.935   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      15.238  -9.173   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      14.734 -10.629   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      16.750  -8.882   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      17.758 -10.047   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0      19.270  -9.755   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0      19.775  -8.300   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      20.279 -10.920   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      21.791 -10.629   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       0.115   0.140   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       0.619   1.595   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   33                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   66                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32    3                                                       
CONECT   34   30   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   42   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   53   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64                                                            
CONECT   66   11   67                                                       
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  134    0
END

View in JSmol

Synonyms

Value	Source
4-(Acetyloxy)-11-(16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl)-10-hydroxy-3,5,9-trimethyl-1-(N-methylformamido)dodec-1-en-6-yl 2-(dimethylamino)propanoic acid	Generator

Chemical Formula

C₅₃H₉₀N₂O₁₂

Average Mass

947.3050 Da

Monoisotopic Mass

946.64938 Da

IUPAC Name

4-(acetyloxy)-11-(16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl)-10-hydroxy-3,5,9-trimethyl-1-(N-methylformamido)dodec-1-en-6-yl 2-(dimethylamino)propanoate

Traditional Name

4-(acetyloxy)-11-(16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl)-10-hydroxy-3,5,9-trimethyl-1-(N-methylformamido)dodec-1-en-6-yl 2-(dimethylamino)propanoate

CAS Registry Number

Not Available

SMILES

COC1CC(C)CC=C(C)C(CCC(C)C(O)C(C)C(O)CC=CC=CC(=O)OC(CC=C1)C(C)C(O)C(C)CCC(OC(=O)C(C)N(C)C)C(C)C(OC(C)=O)C(C)C=CN(C)C=O)OC

InChI Identifier

InChI=1S/C53H90N2O12/c1-34-24-25-35(2)46(64-15)28-26-36(3)50(60)39(6)45(58)21-17-16-18-23-49(59)66-47(22-19-20-44(32-34)63-14)40(7)51(61)37(4)27-29-48(67-53(62)42(9)54(11)12)41(8)52(65-43(10)57)38(5)30-31-55(13)33-56/h16-20,23,25,30-31,33-34,36-42,44-48,50-52,58,60-61H,21-22,24,26-29,32H2,1-15H3

InChI Key

BBBHWFQBKKSMGH-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

Species Name	Source	Reference
Aplysia kurodai	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Alpha-amino acid ester
Macrolide
Alanine or derivatives
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Tertiary carboxylic acid amide
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Lactone
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	6.32	ALOGPS
logP	7.22	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	14.21	ChemAxon
pKa (Strongest Basic)	6.88	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	181.6 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	268.52 m³·mol⁻¹	ChemAxon
Polarizability	107.22 Å³	ChemAxon
Number of Rings	1	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

73094119

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(acetyloxy)-11-(16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl)-10-hydroxy-3,5,9-trimethyl-1-(n-methylformamido)dodec-1-en-6-yl 2-(dimethylamino)propanoate (NP0246004)

MOL for NP0246004 (4-(acetyloxy)-11-(16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl)-10-hydroxy-3,5,9-trimethyl-1-(n-methylformamido)dodec-1-en-6-yl 2-(dimethylamino)propanoate)

3D MOL for NP0246004 (4-(acetyloxy)-11-(16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl)-10-hydroxy-3,5,9-trimethyl-1-(n-methylformamido)dodec-1-en-6-yl 2-(dimethylamino)propanoate)

3D SDF for NP0246004 (4-(acetyloxy)-11-(16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl)-10-hydroxy-3,5,9-trimethyl-1-(n-methylformamido)dodec-1-en-6-yl 2-(dimethylamino)propanoate)

3D-SDF for NP0246004 (4-(acetyloxy)-11-(16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl)-10-hydroxy-3,5,9-trimethyl-1-(n-methylformamido)dodec-1-en-6-yl 2-(dimethylamino)propanoate)

PDB for NP0246004 (4-(acetyloxy)-11-(16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl)-10-hydroxy-3,5,9-trimethyl-1-(n-methylformamido)dodec-1-en-6-yl 2-(dimethylamino)propanoate)

3D PDB for NP0246004 (4-(acetyloxy)-11-(16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl)-10-hydroxy-3,5,9-trimethyl-1-(n-methylformamido)dodec-1-en-6-yl 2-(dimethylamino)propanoate)

SMILES for NP0246004 (4-(acetyloxy)-11-(16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl)-10-hydroxy-3,5,9-trimethyl-1-(n-methylformamido)dodec-1-en-6-yl 2-(dimethylamino)propanoate)

INCHI for NP0246004 (4-(acetyloxy)-11-(16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl)-10-hydroxy-3,5,9-trimethyl-1-(n-methylformamido)dodec-1-en-6-yl 2-(dimethylamino)propanoate)

Structure for NP0246004 (4-(acetyloxy)-11-(16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl)-10-hydroxy-3,5,9-trimethyl-1-(n-methylformamido)dodec-1-en-6-yl 2-(dimethylamino)propanoate)

3D Structure for NP0246004 (4-(acetyloxy)-11-(16,18-dihydroxy-6,12-dimethoxy-8,11,15,17-tetramethyl-24-oxo-1-oxacyclotetracosa-4,10,20,22-tetraen-2-yl)-10-hydroxy-3,5,9-trimethyl-1-(n-methylformamido)dodec-1-en-6-yl 2-(dimethylamino)propanoate)