NP-MRD: Showing NP-Card for {12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl 2-methylbut-2-enoate (NP0260353)

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Record Information

Version

1.0

Created at

2022-09-08 02:29:54 UTC

Updated at

2022-09-08 02:29:55 UTC

NP-MRD ID

NP0260353

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl 2-methylbut-2-enoate

Description

{12-Cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]Henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl 2-methylbut-2-enoate belongs to the class of organic compounds known as isoquinoline quinones. These are isoquinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton. {12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl 2-methylbut-2-enoate is found in Jorunna funebris. {12-Cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]Henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl 2-methylbut-2-enoate is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241504112D          

 42 46  0  0  0  0            999 V2000
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  9 41  1  0  0  0  0
  3 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004241504112D          

 42 46  0  0  0  0            999 V2000
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    4.4629   -0.4613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0667   -1.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648   -1.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465   -1.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1254   -0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119    1.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177    1.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8812    0.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563    0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005   -0.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947   -1.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677    1.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428    1.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597   -1.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3680   -1.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764   -2.5770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409   -0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6620   -1.1772    0.0000 O   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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 15 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  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
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 25 38  1  0  0  0  0
 19 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  3  0  0  0  0
  9 41  1  0  0  0  0
  3 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0260353

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C)C(=O)C2=C(C(COC(=O)C(C)=CC)N3C(C2)C2N(C)C(CC4=C2C(=O)C(OC)=C(C)C4=O)C3C#N)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H33N3O8/c1-8-13(2)31(39)42-12-21-22-16(25(35)14(3)29(40-6)27(22)37)10-19-24-23-17(26(36)15(4)30(41-7)28(23)38)9-18(33(24)5)20(11-32)34(19)21/h8,18-21,24H,9-10,12H2,1-7H3

> <INCHI_KEY>
QOGBZZDZYZICFV-UHFFFAOYSA-N

> <FORMULA>
C31H33N3O8

> <MOLECULAR_WEIGHT>
575.618

> <EXACT_MASS>
575.226765035

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
59.74247333658322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl 2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.6854970426666656

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.6428450374205874

> <JCHEM_POLAR_SURFACE_AREA>
143.31

> <JCHEM_REFRACTIVITY>
154.85129999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl 2-methylbut-2-enoate

> <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      17.538   1.100   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      16.460   0.001   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      14.968   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.556   1.869   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.634   2.968   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.065   2.254   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.652   3.737   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.986   1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.399  -0.329   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.320  -1.428   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.733  -2.912   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.224  -3.297   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.636  -4.780   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.558  -5.879   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      15.128  -5.165   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.540  -6.648   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.031  -7.033   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.206  -4.066   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       9.829  -1.044   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       9.416   0.440   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.495   1.539   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.075   1.197   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       8.331  -0.861   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       9.458  -1.911   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.588  -2.797   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.247  -2.040   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.834  -0.556   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.591   0.785   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.809   2.111   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.566   3.452   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.269   2.096   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.512   0.755   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.972   0.741   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.294  -0.571   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.537  -1.912   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       3.486   3.423   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.946   3.408   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.071  -2.385   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.020  -3.598   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      10.969  -4.810   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      13.890  -0.714   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.302  -2.197   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   21                                                  
CONECT    9    8   10   41                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15                                                            
CONECT   19   10   20   38                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20    8                                                       
CONECT   22   20   23   28                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   38                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   22   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   27   35                                                  
CONECT   35   34                                                            
CONECT   36   31   37                                                       
CONECT   37   36                                                            
CONECT   38   25   19   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41    9    3   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Value	Source
{12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0,.0,.0,]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl 2-methylbut-2-enoic acid	Generator
{12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₁H₃₃N₃O₈

Average Mass

575.6180 Da

Monoisotopic Mass

575.22677 Da

IUPAC Name

{12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl 2-methylbut-2-enoate

Traditional Name

{12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl 2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=C(C)C(=O)C2=C(C(COC(=O)C(C)=CC)N3C(C2)C2N(C)C(CC4=C2C(=O)C(OC)=C(C)C4=O)C3C#N)C1=O

InChI Identifier

InChI=1S/C31H33N3O8/c1-8-13(2)31(39)42-12-21-22-16(25(35)14(3)29(40-6)27(22)37)10-19-24-23-17(26(36)15(4)30(41-7)28(23)38)9-18(33(24)5)20(11-32)34(19)21/h8,18-21,24H,9-10,12H2,1-7H3

InChI Key

QOGBZZDZYZICFV-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
Jorunna funebris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoquinoline quinones. These are isoquinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Isoquinoline quinones

Direct Parent

Isoquinoline quinones

Alternative Parents

Substituents

Isoquinoline quinone
Isoquinolone
Fatty acid ester
N-methylpiperazine
N-alkylpiperazine
1,4-diazinane
Piperazine
Fatty acyl
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Amino acid or derivatives
Alpha-aminonitrile
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Ketone
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carbonitrile
Nitrile
Cyanide
Organic oxygen compound
Organic nitrogen compound
Amine
Organooxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organonitrogen 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	2.25	ALOGPS
logP	2.69	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	2.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	143.31 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	154.85 m³·mol⁻¹	ChemAxon
Polarizability	59.74 Å³	ChemAxon
Number of Rings	5	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

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 {12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl 2-methylbut-2-enoate (NP0260353)

MOL for NP0260353 ({12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl 2-methylbut-2-enoate)

3D MOL for NP0260353 ({12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl 2-methylbut-2-enoate)

3D SDF for NP0260353 ({12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl 2-methylbut-2-enoate)

3D-SDF for NP0260353 ({12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl 2-methylbut-2-enoate)

PDB for NP0260353 ({12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl 2-methylbut-2-enoate)

3D PDB for NP0260353 ({12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl 2-methylbut-2-enoate)

SMILES for NP0260353 ({12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl 2-methylbut-2-enoate)

INCHI for NP0260353 ({12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl 2-methylbut-2-enoate)

Structure for NP0260353 ({12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl 2-methylbut-2-enoate)

3D Structure for NP0260353 ({12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl}methyl 2-methylbut-2-enoate)