NP-MRD: Showing NP-Card for methyl (7e)-8-[5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.1³,⁷]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate (NP0251060)

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Record Information

Version

2.0

Created at

2022-09-07 14:07:23 UTC

Updated at

2022-09-07 14:07:23 UTC

NP-MRD ID

NP0251060

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (7e)-8-[5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.1³,⁷]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate

Description

Methyl (7E)-8-[5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.1³,⁷]Docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate 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. Methyl (7E)-8-[5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.1³,⁷]Docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171506012D          

 42 44  0  0  0  0            999 V2000
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
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 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 12 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 40  1  0  0  0  0
 28 40  1  0  0  0  0
 26 41  1  0  0  0  0
 17 41  1  0  0  0  0
  6 42  1  0  0  0  0
M  END

     RDKit          3D

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  5 46  1  0
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  1 44  1  0
  1 45  1  0
M  END


  Mrv1533004171506012D          

 42 44  0  0  0  0            999 V2000
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 34  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 12 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 40  1  0  0  0  0
 28 40  1  0  0  0  0
 26 41  1  0  0  0  0
 17 41  1  0  0  0  0
  6 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0251060

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC(C)=CC=C\C=C\C1OC(=O)CC2CC(CC(CC3CCCC(CC(C)C=CC1C)O3)O2)=CC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C34H48O8/c1-23(17-32(35)38-4)10-7-6-8-13-31-25(3)15-14-24(2)16-27-11-9-12-28(40-27)21-29-18-26(20-33(36)39-5)19-30(41-29)22-34(37)42-31/h6-8,10,13-15,20,24-25,27-31H,9,11-12,16-19,21-22H2,1-5H3/b7-6?,13-8+,15-14?,23-10?,26-20?

> <INCHI_KEY>
ZSZWFYKJMCEGCH-VGKJCPOISA-N

> <FORMULA>
C34H48O8

> <MOLECULAR_WEIGHT>
584.75

> <EXACT_MASS>
584.334918506

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
66.8329971870764

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (7E)-8-[5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.1³,⁷]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
5.458202550333331

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8690276792481506

> <JCHEM_POLAR_SURFACE_AREA>
97.36000000000001

> <JCHEM_REFRACTIVITY>
165.792

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (7E)-8-[5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.1³,⁷]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate

> <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       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.002 -18.480   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   42                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   38                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   41                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   19   26                                                       
CONECT   26   25   27   41                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   40                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   12   39                                                  
CONECT   39   38                                                            
CONECT   40   32   28                                                       
CONECT   41   26   17                                                       
CONECT   42    6                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

View in JSmol

Synonyms

Value	Source
Methyl (7E)-8-[5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.1,]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoic acid	Generator
Methyl (7E)-8-[5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.1³,⁷]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoic acid	Generator

Chemical Formula

C₃₄H₄₈O₈

Average Mass

584.7500 Da

Monoisotopic Mass

584.33492 Da

IUPAC Name

methyl (7E)-8-[5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.1³,⁷]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate

Traditional Name

methyl (7E)-8-[5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.1³,⁷]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate

CAS Registry Number

Not Available

SMILES

COC(=O)CC(C)=CC=C\C=C\C1OC(=O)CC2CC(CC(CC3CCCC(CC(C)C=CC1C)O3)O2)=CC(=O)OC

InChI Identifier

InChI=1S/C34H48O8/c1-23(17-32(35)38-4)10-7-6-8-13-31-25(3)15-14-24(2)16-27-11-9-12-28(40-27)21-29-18-26(20-33(36)39-5)19-30(41-29)22-34(37)42-31/h6-8,10,13-15,20,24-25,27-31H,9,11-12,16-19,21-22H2,1-5H3/b7-6?,13-8+,15-14?,23-10?,26-20?

InChI Key

ZSZWFYKJMCEGCH-VGKJCPOISA-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 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

Macrolide
Tricarboxylic acid or derivatives
Fatty acid methyl ester
Fatty acid ester
Fatty acyl
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	5.61	ALOGPS
logP	5.46	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	97.36 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	165.79 m³·mol⁻¹	ChemAxon
Polarizability	66.83 Å³	ChemAxon
Number of Rings	3	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (7e)-8-[5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.1³,⁷]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate (NP0251060)

MOL for NP0251060 (methyl (7e)-8-[5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.1³,⁷]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate)

3D MOL for NP0251060 (methyl (7e)-8-[5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.1³,⁷]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate)

3D SDF for NP0251060 (methyl (7e)-8-[5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.1³,⁷]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate)

3D-SDF for NP0251060 (methyl (7e)-8-[5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.1³,⁷]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate)

PDB for NP0251060 (methyl (7e)-8-[5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.1³,⁷]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate)

3D PDB for NP0251060 (methyl (7e)-8-[5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.1³,⁷]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate)

SMILES for NP0251060 (methyl (7e)-8-[5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.1³,⁷]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate)

INCHI for NP0251060 (methyl (7e)-8-[5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.1³,⁷]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate)

Structure for NP0251060 (methyl (7e)-8-[5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.1³,⁷]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate)

3D Structure for NP0251060 (methyl (7e)-8-[5-(2-methoxy-2-oxoethylidene)-12,15-dimethyl-9-oxo-10,21,22-trioxatricyclo[15.3.1.1³,⁷]docos-13-en-11-yl]-3-methylocta-3,5,7-trienoate)