NP-MRD: Showing NP-Card for (1s,4s,11r,12r)-1-hydroxy-21-methoxy-12-(4-methoxyphenyl)-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁶,²⁰]docosa-2(10),14,16(20),21-tetraen-9-one (NP0244578)

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Record Information

Version

2.0

Created at

2022-09-07 05:25:00 UTC

Updated at

2022-09-07 05:25:01 UTC

NP-MRD ID

NP0244578

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4s,11r,12r)-1-hydroxy-21-methoxy-12-(4-methoxyphenyl)-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁶,²⁰]docosa-2(10),14,16(20),21-tetraen-9-one

Description

(1S,4S,11R,12R)-1-hydroxy-21-methoxy-12-(4-methoxyphenyl)-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁶,²⁰]Docosa-2(10),14,16(20),21-tetraen-9-one belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. (1s,4s,11r,12r)-1-hydroxy-21-methoxy-12-(4-methoxyphenyl)-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁶,²⁰]docosa-2(10),14,16(20),21-tetraen-9-one is found in Aglaia elaeagnoidea. Based on a literature review very few articles have been published on (1S,4S,11R,12R)-1-hydroxy-21-methoxy-12-(4-methoxyphenyl)-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁶,²⁰]Docosa-2(10),14,16(20),21-tetraen-9-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072207252D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309072207252D          

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    3.5105   -2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556   -2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4486   -3.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -2.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1515   -1.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4236    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2082    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2082    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0599   -1.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3149   -2.1377    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
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  1  0  0  0
 27 28  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
  7 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 12 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 11 38  1  0  0  0  0
  6 39  1  0  0  0  0
 39 40  2  0  0  0  0
  3 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0244578

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)[C@@]12OC3=CC4=C(OCO4)C(OC)=C3[C@]1(O)C1=C([C@H]2C2=CC=CC=C2)C(=O)N2CCC[C@H]2N1

> <INCHI_IDENTIFIER>
InChI=1S/C31H28N2O7/c1-36-19-12-10-18(11-13-19)31-24(17-7-4-3-5-8-17)23-28(32-22-9-6-14-33(22)29(23)34)30(31,35)25-20(40-31)15-21-26(27(25)37-2)39-16-38-21/h3-5,7-8,10-13,15,22,24,32,35H,6,9,14,16H2,1-2H3/t22-,24+,30-,31-/m0/s1

> <INCHI_KEY>
VWDLLQLHQSNDOV-QZIZTPMKSA-N

> <FORMULA>
C31H28N2O7

> <MOLECULAR_WEIGHT>
540.572

> <EXACT_MASS>
540.18965125

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
56.4777546975426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,11R,12R)-1-hydroxy-21-methoxy-12-(4-methoxyphenyl)-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{16,20}]docosa-2(10),14,16(20),21-tetraen-9-one

> <JCHEM_LOGP>
2.5507292943333315

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.712933849256427

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.660511949791768

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1604387292456414

> <JCHEM_POLAR_SURFACE_AREA>
98.72000000000001

> <JCHEM_REFRACTIVITY>
143.82399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,11R,12R)-1-hydroxy-21-methoxy-12-(4-methoxyphenyl)-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{16,20}]docosa-2(10),14,16(20),21-tetraen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      10.873  -6.920   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.367  -6.599   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.891  -5.135   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.384  -4.815   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.908  -3.350   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.939  -2.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.463  -0.741   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.928  -1.217   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.833   0.029   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.364   0.190   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.991   1.597   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.086   2.843   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.554   2.682   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.649   3.928   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.275   5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.928   1.275   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.463   0.799   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.463   2.339   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.998   1.275   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.093   0.029   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.562   0.190   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.656  -1.056   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       2.935   1.597   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       1.471   2.073   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.471   3.613   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.935   4.089   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.840   2.843   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       5.372   2.682   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       5.998  -1.217   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.522  -2.681   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.553  -3.826   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.077  -5.290   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.571  -5.611   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.540  -4.466   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.016  -3.002   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.991   4.089   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.455   3.613   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.455   2.073   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.445  -2.526   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.921  -3.990   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   39                                                  
CONECT    7    6    8   17   29                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   38                                                  
CONECT   12   11   13   36                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13    9   17                                                  
CONECT   17   16    7   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20   28                                                  
CONECT   20   19   21   29                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   23   28                                                  
CONECT   28   27   19                                                       
CONECT   29   20    7   30                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   12   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   11                                                       
CONECT   39    6   40                                                       
CONECT   40   39    3                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₂₈N₂O₇

Average Mass

540.5720 Da

Monoisotopic Mass

540.18965 Da

IUPAC Name

(1S,4S,11R,12R)-1-hydroxy-21-methoxy-12-(4-methoxyphenyl)-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{16,20}]docosa-2(10),14,16(20),21-tetraen-9-one

Traditional Name

(1S,4S,11R,12R)-1-hydroxy-21-methoxy-12-(4-methoxyphenyl)-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{16,20}]docosa-2(10),14,16(20),21-tetraen-9-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)[C@@]12OC3=CC4=C(OCO4)C(OC)=C3[C@]1(O)C1=C([C@H]2C2=CC=CC=C2)C(=O)N2CCC[C@H]2N1

InChI Identifier

InChI=1S/C31H28N2O7/c1-36-19-12-10-18(11-13-19)31-24(17-7-4-3-5-8-17)23-28(32-22-9-6-14-33(22)29(23)34)30(31,35)25-20(40-31)15-21-26(27(25)37-2)39-16-38-21/h3-5,7-8,10-13,15,22,24,32,35H,6,9,14,16H2,1-2H3/t22-,24+,30-,31-/m0/s1

InChI Key

VWDLLQLHQSNDOV-QZIZTPMKSA-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
Aglaia elaeagnoidea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Coumaran
Benzodioxole
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Hydropyrimidine
1,2,3,4-tetrahydropyrimidine
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary alcohol
Tertiary carboxylic acid amide
Vinylogous amide
Carboxamide group
Lactam
Amino acid or derivatives
Secondary amine
Carboxylic acid derivative
Azacycle
Oxacycle
Acetal
Organoheterocyclic compound
Secondary aliphatic amine
Enamine
Ether
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Alcohol
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	2.55	ChemAxon
pKa (Strongest Acidic)	11.66	ChemAxon
pKa (Strongest Basic)	-0.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	98.72 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	143.82 m³·mol⁻¹	ChemAxon
Polarizability	56.48 Å³	ChemAxon
Number of Rings	8	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

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

162972309

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4s,11r,12r)-1-hydroxy-21-methoxy-12-(4-methoxyphenyl)-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁶,²⁰]docosa-2(10),14,16(20),21-tetraen-9-one (NP0244578)

MOL for NP0244578 ((1s,4s,11r,12r)-1-hydroxy-21-methoxy-12-(4-methoxyphenyl)-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁶,²⁰]docosa-2(10),14,16(20),21-tetraen-9-one)

3D MOL for NP0244578 ((1s,4s,11r,12r)-1-hydroxy-21-methoxy-12-(4-methoxyphenyl)-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁶,²⁰]docosa-2(10),14,16(20),21-tetraen-9-one)

3D SDF for NP0244578 ((1s,4s,11r,12r)-1-hydroxy-21-methoxy-12-(4-methoxyphenyl)-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁶,²⁰]docosa-2(10),14,16(20),21-tetraen-9-one)

3D-SDF for NP0244578 ((1s,4s,11r,12r)-1-hydroxy-21-methoxy-12-(4-methoxyphenyl)-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁶,²⁰]docosa-2(10),14,16(20),21-tetraen-9-one)

PDB for NP0244578 ((1s,4s,11r,12r)-1-hydroxy-21-methoxy-12-(4-methoxyphenyl)-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁶,²⁰]docosa-2(10),14,16(20),21-tetraen-9-one)

3D PDB for NP0244578 ((1s,4s,11r,12r)-1-hydroxy-21-methoxy-12-(4-methoxyphenyl)-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁶,²⁰]docosa-2(10),14,16(20),21-tetraen-9-one)

SMILES for NP0244578 ((1s,4s,11r,12r)-1-hydroxy-21-methoxy-12-(4-methoxyphenyl)-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁶,²⁰]docosa-2(10),14,16(20),21-tetraen-9-one)

INCHI for NP0244578 ((1s,4s,11r,12r)-1-hydroxy-21-methoxy-12-(4-methoxyphenyl)-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁶,²⁰]docosa-2(10),14,16(20),21-tetraen-9-one)

Structure for NP0244578 ((1s,4s,11r,12r)-1-hydroxy-21-methoxy-12-(4-methoxyphenyl)-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁶,²⁰]docosa-2(10),14,16(20),21-tetraen-9-one)

3D Structure for NP0244578 ((1s,4s,11r,12r)-1-hydroxy-21-methoxy-12-(4-methoxyphenyl)-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁶,²⁰]docosa-2(10),14,16(20),21-tetraen-9-one)