NP-MRD: Showing NP-Card for methyl 14-ethenyl-9-ethyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-4-carboxylate (NP0189401)

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Record Information

Version

2.0

Created at

2022-09-04 05:52:40 UTC

Updated at

2024-09-12 20:41:28 UTC

NP-MRD ID

NP0189401

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Description

methyl 14-ethenyl-9-ethyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-4-carboxylate is found in Aristolochia elegans. Methyl 14-ethenyl-9-ethyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]Tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-4-carboxylate is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161508242D          

 42 46  0  0  0  0            999 V2000
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  8 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 38 42  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004161508242D          

 42 46  0  0  0  0            999 V2000
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   -1.4588    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    3.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    3.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265    3.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    2.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624    3.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4875    3.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    4.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    4.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3813    5.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    1.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -3.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.6063    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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  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  2  0  0  0  0
 15 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
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6 21  2  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 16 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 14 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  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 36  2  0  0  0  0
 12 36  1  0  0  0  0
 36 37  1  0  0  0  0
 10 38  1  0  0  0  0
 38 39  2  0  0  0  0
  8 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 38 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0189401

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=C(C)C2=N\C\1=C/C1=C(C)C(C(=O)OC)=C(N1)\C=C1/N=C(/C=C3\N/C(=C\2)C(C=C)=C3C)C(C)=C1CCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C34H36N4O4/c1-9-21-17(3)24-13-25-19(5)23(11-12-32(39)41-7)30(37-25)16-31-33(34(40)42-8)20(6)27(38-31)15-29-22(10-2)18(4)26(36-29)14-28(21)35-24/h9,13-16,35,38H,1,10-12H2,2-8H3/b24-13-,25-13-,26-14-,27-15-,28-14-,29-15-,30-16-,31-16-

> <INCHI_KEY>
MNTALCIJPLDPOD-VXJKXJELSA-N

> <FORMULA>
C34H36N4O4

> <MOLECULAR_WEIGHT>
564.686

> <EXACT_MASS>
564.273655655

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
67.14490225366029

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 14-ethenyl-9-ethyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-4-carboxylate

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
8.612144875999999

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.100417067183656

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.251636719699736

> <JCHEM_PKA_STRONGEST_BASIC>
4.874999820503251

> <JCHEM_POLAR_SURFACE_AREA>
109.96000000000002

> <JCHEM_REFRACTIVITY>
164.6529

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 14-ethenyl-9-ethyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -5.865  -4.525   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.332  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.814  -2.821   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.766  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.977  -5.375   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.352  -3.072   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.021  -3.826   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.326  -3.104   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.587  -1.626   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.114  -1.284   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.813   0.033   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.036   1.393   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.613   1.599   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.327   3.127   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.009   3.826   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.351   3.104   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -1.666   1.625   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -3.139   1.339   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.837  -0.088   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.115  -1.393   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -1.583  -1.653   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -3.807   2.645   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.329   2.878   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.723   3.748   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.995   5.263   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.819   6.257   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.444   5.785   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.716   7.301   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.741   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.975   5.372   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.410   5.931   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.643   7.453   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.442   8.416   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.078   8.012   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.312   9.534   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.789   2.821   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.310   3.057   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.837  -2.754   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.808  -3.801   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.080  -5.317   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.902  -6.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.358  -2.998   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   21                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   39                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   38                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   36                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   29                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19    3   21                                                  
CONECT   21   20    6                                                       
CONECT   22   18   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   16   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   14   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   29   12   37                                                  
CONECT   37   36                                                            
CONECT   38   10   39   42                                                  
CONECT   39   38    8   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   38                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Value	Source
Methyl 14-ethenyl-9-ethyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1,.1,.1,]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-4-carboxylic acid	Generator
Methyl 14-ethenyl-9-ethyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-4-carboxylic acid	Generator

Chemical Formula

C₃₄H₃₆N₄O₄

Average Mass

564.6860 Da

Monoisotopic Mass

564.27366 Da

IUPAC Name

methyl 14-ethenyl-9-ethyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene-4-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1=C(C)C2=N\C\1=C/C1=C(C)C(C(=O)OC)=C(N1)\C=C1/N=C(/C=C3\N/C(=C\2)C(C=C)=C3C)C(C)=C1CCC(=O)OC

InChI Identifier

InChI=1S/C34H36N4O4/c1-9-21-17(3)24-13-25-19(5)23(11-12-32(39)41-7)30(37-25)16-31-33(34(40)42-8)20(6)27(38-31)15-29-22(10-2)18(4)26(36-29)14-28(21)35-24/h9,13-16,35,38H,1,10-12H2,2-8H3/b24-13-,25-13-,26-14-,27-15-,28-14-,29-15-,30-16-,31-16-

InChI Key

MNTALCIJPLDPOD-VXJKXJELSA-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
Aristolochia elegans	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	5.16	ALOGPS
logP	8.61	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	4.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	109.96 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	164.65 m³·mol⁻¹	ChemAxon
Polarizability	67.14 Å³	ChemAxon
Number of Rings	5	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 14-ethenyl-9-ethyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-4-carboxylate (NP0189401)

MOL for NP0189401 (methyl 14-ethenyl-9-ethyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-4-carboxylate)

3D MOL for NP0189401 (methyl 14-ethenyl-9-ethyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-4-carboxylate)

3D SDF for NP0189401 (methyl 14-ethenyl-9-ethyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-4-carboxylate)

3D-SDF for NP0189401 (methyl 14-ethenyl-9-ethyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-4-carboxylate)

PDB for NP0189401 (methyl 14-ethenyl-9-ethyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-4-carboxylate)

3D PDB for NP0189401 (methyl 14-ethenyl-9-ethyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-4-carboxylate)

SMILES for NP0189401 (methyl 14-ethenyl-9-ethyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-4-carboxylate)

INCHI for NP0189401 (methyl 14-ethenyl-9-ethyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-4-carboxylate)

Structure for NP0189401 (methyl 14-ethenyl-9-ethyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-4-carboxylate)

3D Structure for NP0189401 (methyl 14-ethenyl-9-ethyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-4-carboxylate)