NP-MRD: Showing NP-Card for (5s)-5-{[4-(2-methoxy-5-methylphenoxy)phenyl]methyl}-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-20-one (NP0270258)

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Record Information

Version

2.0

Created at

2022-09-08 16:03:24 UTC

Updated at

2022-09-08 16:03:24 UTC

NP-MRD ID

NP0270258

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5s)-5-{[4-(2-methoxy-5-methylphenoxy)phenyl]methyl}-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-20-one

Description

(5S)-5-{[4-(2-methoxy-5-methylphenoxy)phenyl]methyl}-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]Docosa-1(14),3(12),4(9),10,15,21-hexaen-20-one belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. Based on a literature review very few articles have been published on (5S)-5-{[4-(2-methoxy-5-methylphenoxy)phenyl]methyl}-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]Docosa-1(14),3(12),4(9),10,15,21-hexaen-20-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082218032D          

 42 48  0  0  1  0            999 V2000
    3.0924    4.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309082218032D          

 42 48  0  0  1  0            999 V2000
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    2.8942    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997    0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071    0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034   -0.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905   -1.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782    0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200    0.9845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745    1.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108    2.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4611   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    1.2133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2629    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    2.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4795    3.7303    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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 21 30  1  0  0  0  0
 27 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
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  2  0  0  0  0
 18 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 16 39  1  0  0  0  0
 39 40  1  0  0  0  0
 14 41  1  0  0  0  0
 41 42  2  0  0  0  0
 11 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0270258

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C)C=C1OC1=CC=C(C[C@@H]2N(C)CCC3=C2C2=C(OC4=CC5=C(C=C4O2)C(=O)N(C)CC5)C=C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H34N2O5/c1-21-5-11-28(39-4)30(17-21)40-25-9-6-22(7-10-25)18-27-33-23(13-15-36(27)2)8-12-29-34(33)42-32-20-26-24(19-31(32)41-29)14-16-37(3)35(26)38/h5-12,17,19-20,27H,13-16,18H2,1-4H3/t27-/m0/s1

> <INCHI_KEY>
BHOSIUALPXEMTH-MHZLTWQESA-N

> <FORMULA>
C35H34N2O5

> <MOLECULAR_WEIGHT>
562.666

> <EXACT_MASS>
562.246772203

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
62.81298721156898

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-5-{[4-(2-methoxy-5-methylphenoxy)phenyl]methyl}-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-20-one

> <JCHEM_LOGP>
6.248679270333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.757772743939724

> <JCHEM_POLAR_SURFACE_AREA>
60.470000000000006

> <JCHEM_REFRACTIVITY>
163.29829999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5-{[4-(2-methoxy-5-methylphenoxy)phenyl]methyl}-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-20-one

> <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       5.772   7.604   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.252   8.031   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.622   9.526   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.512  10.594   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.882  12.089   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.362  12.516   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.732  14.011   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.471  11.448   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.101   9.953   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.211   8.885   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.841   7.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.951   6.323   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.581   4.828   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.101   4.401   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.732   2.906   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.841   1.838   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.471   0.343   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.581  -0.725   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.211  -2.220   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.732  -2.647   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.622  -1.579   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.992  -0.084   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.882   0.984   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.403   0.556   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.293   1.624   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.813   1.197   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.443  -0.298   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.553  -1.366   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.033  -0.938   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.142  -2.006   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.964  -0.725   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.146   0.343   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       0.224   1.838   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -0.886   2.906   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.704   2.265   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.073   3.760   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      12.061  -0.298   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.431   1.197   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      11.321   2.265   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      11.691   3.760   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.992   5.468   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.362   6.963   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    3   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   42                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   41                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   39                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   37                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   17   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29   21                                                       
CONECT   31   27   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   26   36                                                  
CONECT   36   35                                                            
CONECT   37   18   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   16   40                                                  
CONECT   40   39                                                            
CONECT   41   14   42                                                       
CONECT   42   41   11                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₄N₂O₅

Average Mass

562.6660 Da

Monoisotopic Mass

562.24677 Da

IUPAC Name

(5S)-5-{[4-(2-methoxy-5-methylphenoxy)phenyl]methyl}-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-20-one

Traditional Name

(5S)-5-{[4-(2-methoxy-5-methylphenoxy)phenyl]methyl}-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-20-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C)C=C1OC1=CC=C(C[C@@H]2N(C)CCC3=C2C2=C(OC4=CC5=C(C=C4O2)C(=O)N(C)CC5)C=C3)C=C1

InChI Identifier

InChI=1S/C35H34N2O5/c1-21-5-11-28(39-4)30(17-21)40-25-9-6-22(7-10-25)18-27-33-23(13-15-36(27)2)8-12-29-34(33)42-32-20-26-24(19-31(32)41-29)14-16-37(3)35(26)38/h5-12,17,19-20,27H,13-16,18H2,1-4H3/t27-/m0/s1

InChI Key

BHOSIUALPXEMTH-MHZLTWQESA-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 benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Benzylisoquinolines

Direct Parent

Benzylisoquinolines

Alternative Parents

Substituents

Benzylisoquinoline
Dibenzo-p-dioxin
Diphenylether
Isoquinolone
Diaryl ether
Tetrahydroisoquinoline
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Toluene
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Lactam
Carboxamide group
Tertiary amine
Tertiary aliphatic amine
Amino acid or derivatives
Oxacycle
Carboxylic acid derivative
Azacycle
Ether
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Organopnictogen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	6.25	ChemAxon
pKa (Strongest Basic)	6.76	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.47 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	163.3 m³·mol⁻¹	ChemAxon
Polarizability	62.81 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	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

4477848

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319577

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5s)-5-{[4-(2-methoxy-5-methylphenoxy)phenyl]methyl}-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-20-one (NP0270258)

MOL for NP0270258 ((5s)-5-{[4-(2-methoxy-5-methylphenoxy)phenyl]methyl}-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-20-one)

3D MOL for NP0270258 ((5s)-5-{[4-(2-methoxy-5-methylphenoxy)phenyl]methyl}-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-20-one)

3D SDF for NP0270258 ((5s)-5-{[4-(2-methoxy-5-methylphenoxy)phenyl]methyl}-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-20-one)

3D-SDF for NP0270258 ((5s)-5-{[4-(2-methoxy-5-methylphenoxy)phenyl]methyl}-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-20-one)

PDB for NP0270258 ((5s)-5-{[4-(2-methoxy-5-methylphenoxy)phenyl]methyl}-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-20-one)

3D PDB for NP0270258 ((5s)-5-{[4-(2-methoxy-5-methylphenoxy)phenyl]methyl}-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-20-one)

SMILES for NP0270258 ((5s)-5-{[4-(2-methoxy-5-methylphenoxy)phenyl]methyl}-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-20-one)

INCHI for NP0270258 ((5s)-5-{[4-(2-methoxy-5-methylphenoxy)phenyl]methyl}-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-20-one)

Structure for NP0270258 ((5s)-5-{[4-(2-methoxy-5-methylphenoxy)phenyl]methyl}-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-20-one)

3D Structure for NP0270258 ((5s)-5-{[4-(2-methoxy-5-methylphenoxy)phenyl]methyl}-6,19-dimethyl-2,13-dioxa-6,19-diazapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-20-one)