NP-MRD: Showing NP-Card for 15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-[1-(3-hydrazinylpropanoyl)-2-oxo-5h-pyrrol-3-yl]-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.0³,⁵.0³,⁸]pentadec-13-en-9-yl acetate (NP0302198)

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Record Information

Version

2.0

Created at

2022-09-10 15:35:36 UTC

Updated at

2022-09-10 15:35:36 UTC

NP-MRD ID

NP0302198

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-[1-(3-hydrazinylpropanoyl)-2-oxo-5h-pyrrol-3-yl]-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.0³,⁵.0³,⁸]pentadec-13-en-9-yl acetate

Description

15-(2,2-Dimethyl-5-oxooxolan-3-yl)-7-[1-(3-hydrazinylpropanoyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.0³,⁵.0³,⁸]Pentadec-13-en-9-yl acetate belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. 15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-[1-(3-hydrazinylpropanoyl)-2-oxo-5h-pyrrol-3-yl]-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.0³,⁵.0³,⁸]pentadec-13-en-9-yl acetate is found in Munronia pinnata. 15-(2,2-Dimethyl-5-oxooxolan-3-yl)-7-[1-(3-hydrazinylpropanoyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.0³,⁵.0³,⁸]Pentadec-13-en-9-yl acetate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241500542D          

 43 48  0  0  0  0            999 V2000
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  5 42  1  0  0  0  0
 25 42  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004241500542D          

 43 48  0  0  0  0            999 V2000
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    2.5645   -1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674   -1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466   -2.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5993   -3.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899   -2.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3792   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1786   -1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640   -0.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960    3.1994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011    4.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    4.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128    4.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198    5.1117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    5.8964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5809    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 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  2  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  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 33 40  1  0  0  0  0
 30 40  1  0  0  0  0
 40 41  2  0  0  0  0
 29 42  1  0  0  0  0
  5 42  1  0  0  0  0
 25 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0302198

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C2OC(=O)C=CC(C)(C3CC(=O)OC3(C)C)C2C(=C)C23OC2CC(C2=CCN(C(=O)CCNN)C2=O)C13C

> <INCHI_IDENTIFIER>
InChI=1S/C31H39N3O9/c1-15-24-25(41-22(37)7-10-29(24,5)19-14-23(38)43-28(19,3)4)26(40-16(2)35)30(6)18(13-20-31(15,30)42-20)17-9-12-34(27(17)39)21(36)8-11-33-32/h7,9-10,18-20,24-26,33H,1,8,11-14,32H2,2-6H3

> <INCHI_KEY>
USEFZMBCGFCDMO-UHFFFAOYSA-N

> <FORMULA>
C31H39N3O9

> <MOLECULAR_WEIGHT>
597.665

> <EXACT_MASS>
597.268629848

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
61.74609514005992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-[1-(3-hydrazinylpropanoyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.0³,⁵.0³,⁸]pentadec-13-en-9-yl acetate

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
0.42113934899999683

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.274349767398625

> <JCHEM_PKA_STRONGEST_BASIC>
5.476895670667838

> <JCHEM_POLAR_SURFACE_AREA>
166.86

> <JCHEM_REFRACTIVITY>
162.65509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-[1-(3-hydrazinylpropanoyl)-2-oxo-5H-pyrrol-3-yl]-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.0³,⁵.0³,⁸]pentadec-13-en-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.787   4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.787   6.160   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.453   3.850   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.453   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.991   2.500   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.492   2.157   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.453   3.362   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.161   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.492  -0.617   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.991  -0.960   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.787  -1.920   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.659  -2.348   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.929  -3.704   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.994  -4.817   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.719  -6.332   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.381  -4.149   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.174  -2.623   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.667  -2.242   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.622  -1.149   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.453  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.453  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.120   0.000   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.799  -1.506   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.655  -0.476   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.250   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.179   3.481   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.286   3.956   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.286   5.496   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       0.179   5.972   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       0.655   7.437   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.375   8.581   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.161   7.757   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.637   9.222   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       4.144   9.542   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       4.619  11.007   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       1.084   4.726   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.624   4.726   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.959   3.072   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   42                                                  
CONECT    6    5    7   22                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   22                                             
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   14   20   21                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   12    6   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27   42                                             
CONECT   26   25   27                                                       
CONECT   27   26   25   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   42                                                  
CONECT   30   29   31   40                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   33   30   41                                                  
CONECT   41   40                                                            
CONECT   42   29    5   25   43                                             
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Value	Source
15-(2,2-Dimethyl-5-oxooxolan-3-yl)-7-[1-(3-hydrazinylpropanoyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.0,.0,]pentadec-13-en-9-yl acetic acid	Generator
15-(2,2-Dimethyl-5-oxooxolan-3-yl)-7-[1-(3-hydrazinylpropanoyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.0³,⁵.0³,⁸]pentadec-13-en-9-yl acetic acid	Generator

Chemical Formula

C₃₁H₃₉N₃O₉

Average Mass

597.6650 Da

Monoisotopic Mass

597.26863 Da

IUPAC Name

15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-[1-(3-hydrazinylpropanoyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.0³,⁵.0³,⁸]pentadec-13-en-9-yl acetate

Traditional Name

15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-[1-(3-hydrazinylpropanoyl)-2-oxo-5H-pyrrol-3-yl]-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.0³,⁵.0³,⁸]pentadec-13-en-9-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C2OC(=O)C=CC(C)(C3CC(=O)OC3(C)C)C2C(=C)C23OC2CC(C2=CCN(C(=O)CCNN)C2=O)C13C

InChI Identifier

InChI=1S/C31H39N3O9/c1-15-24-25(41-22(37)7-10-29(24,5)19-14-23(38)43-28(19,3)4)26(40-16(2)35)30(6)18(13-20-31(15,30)42-20)17-9-12-34(27(17)39)21(36)8-11-33-32/h7,9-10,18-20,24-26,33H,1,8,11-14,32H2,2-6H3

InChI Key

USEFZMBCGFCDMO-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
Munronia pinnata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Tricarboxylic acid or derivatives
Gamma butyrolactone
Carboxylic acid imide, n-substituted
Oxane
Carboxylic acid imide
Dicarboximide
Pyrroline
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Carboxylic acid ester
Lactone
Dialkyl ether
Alkylhydrazine
Oxirane
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrazine derivative
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
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	2.86	ALOGPS
logP	0.42	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	13.27	ChemAxon
pKa (Strongest Basic)	5.48	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	166.86 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	162.66 m³·mol⁻¹	ChemAxon
Polarizability	61.75 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

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

72813681

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-[1-(3-hydrazinylpropanoyl)-2-oxo-5h-pyrrol-3-yl]-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.0³,⁵.0³,⁸]pentadec-13-en-9-yl acetate (NP0302198)

MOL for NP0302198 (15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-[1-(3-hydrazinylpropanoyl)-2-oxo-5h-pyrrol-3-yl]-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.0³,⁵.0³,⁸]pentadec-13-en-9-yl acetate)

3D MOL for NP0302198 (15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-[1-(3-hydrazinylpropanoyl)-2-oxo-5h-pyrrol-3-yl]-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.0³,⁵.0³,⁸]pentadec-13-en-9-yl acetate)

3D SDF for NP0302198 (15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-[1-(3-hydrazinylpropanoyl)-2-oxo-5h-pyrrol-3-yl]-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.0³,⁵.0³,⁸]pentadec-13-en-9-yl acetate)

3D-SDF for NP0302198 (15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-[1-(3-hydrazinylpropanoyl)-2-oxo-5h-pyrrol-3-yl]-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.0³,⁵.0³,⁸]pentadec-13-en-9-yl acetate)

PDB for NP0302198 (15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-[1-(3-hydrazinylpropanoyl)-2-oxo-5h-pyrrol-3-yl]-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.0³,⁵.0³,⁸]pentadec-13-en-9-yl acetate)

3D PDB for NP0302198 (15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-[1-(3-hydrazinylpropanoyl)-2-oxo-5h-pyrrol-3-yl]-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.0³,⁵.0³,⁸]pentadec-13-en-9-yl acetate)

SMILES for NP0302198 (15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-[1-(3-hydrazinylpropanoyl)-2-oxo-5h-pyrrol-3-yl]-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.0³,⁵.0³,⁸]pentadec-13-en-9-yl acetate)

INCHI for NP0302198 (15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-[1-(3-hydrazinylpropanoyl)-2-oxo-5h-pyrrol-3-yl]-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.0³,⁵.0³,⁸]pentadec-13-en-9-yl acetate)

Structure for NP0302198 (15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-[1-(3-hydrazinylpropanoyl)-2-oxo-5h-pyrrol-3-yl]-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.0³,⁵.0³,⁸]pentadec-13-en-9-yl acetate)

3D Structure for NP0302198 (15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-[1-(3-hydrazinylpropanoyl)-2-oxo-5h-pyrrol-3-yl]-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.0³,⁵.0³,⁸]pentadec-13-en-9-yl acetate)