NP-MRD: Showing NP-Card for [(1r,2s,10r,12r,13s)-12-cyano-7-hydroxy-18-methoxy-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 (2z)-2-methylbut-2-enoate (NP0264997)

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Record Information

Version

2.0

Created at

2022-09-08 08:49:06 UTC

Updated at

2022-09-08 08:49:06 UTC

NP-MRD ID

NP0264997

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,2s,10r,12r,13s)-12-cyano-7-hydroxy-18-methoxy-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 (2z)-2-methylbut-2-enoate

Description

[(1R,2S,10R,12R,13S)-12-cyano-7-hydroxy-18-methoxy-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 (2Z)-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. Based on a literature review very few articles have been published on [(1R,2S,10R,12R,13S)-12-cyano-7-hydroxy-18-methoxy-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 (2Z)-2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082210492D          

 41 45  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309082210492D          

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    0.5553   -0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668    0.6242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    0.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769    0.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2968   -0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8746    0.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5178   -1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3167   -1.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9400   -1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1611   -2.3866    0.0000 O   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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  1  1  0  0  0
 20 21  3  0  0  0  0
 19 22  1  0  0  0  0
 13 22  1  6  0  0  0
  9 22  1  0  0  0  0
 18 23  1  1  0  0  0
 14 23  1  1  0  0  0
 23 24  1  0  0  0  0
 16 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
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  2  0  0  0  0
 11 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
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 10 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0264997

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C)C(=O)C2=C([C@@H]3[C@@H]4CC5=C([C@H](COC(=O)C(\C)=C/C)N4[C@@H](C#N)[C@H](C2)N3C)C(=O)C(O)=C(C)C5=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H31N3O8/c1-7-12(2)30(39)41-11-20-21-15(24(34)13(3)26(36)27(21)37)9-18-23-22-16(25(35)14(4)29(40-6)28(22)38)8-17(32(23)5)19(10-31)33(18)20/h7,17-20,23,36H,8-9,11H2,1-6H3/b12-7-/t17-,18-,19-,20-,23-/m0/s1

> <INCHI_KEY>
FSDHSSHYVUZGFT-INUIFXHSSA-N

> <FORMULA>
C30H31N3O8

> <MOLECULAR_WEIGHT>
561.591

> <EXACT_MASS>
561.21111497

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
55.875782001078775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2S,10R,12R,13S)-12-cyano-7-hydroxy-18-methoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2Z)-2-methylbut-2-enoate

> <JCHEM_LOGP>
2.572669653333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.594663920958022

> <JCHEM_PKA_STRONGEST_BASIC>
2.239560365359125

> <JCHEM_POLAR_SURFACE_AREA>
154.31

> <JCHEM_REFRACTIVITY>
150.10009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,10R,12R,13S)-12-cyano-7-hydroxy-18-methoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      13.527 -10.005   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.605  -8.906   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.193  -7.422   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.271  -6.323   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.701  -7.038   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.623  -8.137   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      12.289  -5.554   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.797  -5.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.385  -3.686   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.463  -2.587   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.051  -1.103   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.560  -0.719   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.481  -1.818   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.140  -1.060   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.656  -1.473   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.899  -2.814   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.312  -4.298   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.653  -5.055   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.136  -4.642   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.085  -5.855   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      10.034  -7.068   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       8.894  -3.301   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       7.396  -3.119   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       8.523  -4.168   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.359  -2.828   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.602  -4.169   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.577  -1.502   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.037  -1.517   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.334  -0.161   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.551   1.165   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.011   1.151   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.874  -0.147   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.631   1.194   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.129  -0.004   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.717   1.480   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.621  -0.388   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.699   0.711   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.033  -1.872   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      15.525  -2.257   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.955  -2.971   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.367  -4.455   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11   40                                                  
CONECT   11   10   12   34                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14   16   32                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   13    9                                                  
CONECT   23   18   14   24                                                  
CONECT   24   23                                                            
CONECT   25   16   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   15   33                                                  
CONECT   33   32                                                            
CONECT   34   11   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   10   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Value	Source
[(1R,2S,10R,12R,13S)-12-Cyano-7-hydroxy-18-methoxy-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 (2Z)-2-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₀H₃₁N₃O₈

Average Mass

561.5910 Da

Monoisotopic Mass

561.21111 Da

IUPAC Name

[(1R,2S,10R,12R,13S)-12-cyano-7-hydroxy-18-methoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2Z)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(C)C(=O)C2=C([C@@H]3[C@@H]4CC5=C([C@H](COC(=O)C(\C)=C/C)N4[C@@H](C#N)[C@H](C2)N3C)C(=O)C(O)=C(C)C5=O)C1=O

InChI Identifier

InChI=1S/C30H31N3O8/c1-7-12(2)30(39)41-11-20-21-15(24(34)13(3)26(36)27(21)37)9-18-23-22-16(25(35)14(4)29(40-6)28(22)38)8-17(32(23)5)19(10-31)33(18)20/h7,17-20,23,36H,8-9,11H2,1-6H3/b12-7-/t17-,18-,19-,20-,23-/m0/s1

InChI Key

FSDHSSHYVUZGFT-INUIFXHSSA-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 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
Vinylogous acid
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
Enol
Monocarboxylic acid or derivatives
Carbonitrile
Nitrile
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Cyanide
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Amine
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	2.57	ChemAxon
pKa (Strongest Acidic)	5.59	ChemAxon
pKa (Strongest Basic)	2.24	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	154.31 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	150.1 m³·mol⁻¹	ChemAxon
Polarizability	55.88 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	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

10192711

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 [(1r,2s,10r,12r,13s)-12-cyano-7-hydroxy-18-methoxy-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 (2z)-2-methylbut-2-enoate (NP0264997)

MOL for NP0264997 ([(1r,2s,10r,12r,13s)-12-cyano-7-hydroxy-18-methoxy-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 (2z)-2-methylbut-2-enoate)

3D MOL for NP0264997 ([(1r,2s,10r,12r,13s)-12-cyano-7-hydroxy-18-methoxy-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 (2z)-2-methylbut-2-enoate)

3D SDF for NP0264997 ([(1r,2s,10r,12r,13s)-12-cyano-7-hydroxy-18-methoxy-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 (2z)-2-methylbut-2-enoate)

3D-SDF for NP0264997 ([(1r,2s,10r,12r,13s)-12-cyano-7-hydroxy-18-methoxy-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 (2z)-2-methylbut-2-enoate)

PDB for NP0264997 ([(1r,2s,10r,12r,13s)-12-cyano-7-hydroxy-18-methoxy-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 (2z)-2-methylbut-2-enoate)

3D PDB for NP0264997 ([(1r,2s,10r,12r,13s)-12-cyano-7-hydroxy-18-methoxy-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 (2z)-2-methylbut-2-enoate)

SMILES for NP0264997 ([(1r,2s,10r,12r,13s)-12-cyano-7-hydroxy-18-methoxy-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 (2z)-2-methylbut-2-enoate)

INCHI for NP0264997 ([(1r,2s,10r,12r,13s)-12-cyano-7-hydroxy-18-methoxy-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 (2z)-2-methylbut-2-enoate)

Structure for NP0264997 ([(1r,2s,10r,12r,13s)-12-cyano-7-hydroxy-18-methoxy-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 (2z)-2-methylbut-2-enoate)

3D Structure for NP0264997 ([(1r,2s,10r,12r,13s)-12-cyano-7-hydroxy-18-methoxy-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 (2z)-2-methylbut-2-enoate)