NP-MRD: Showing NP-Card for 3-hydroxy-5-(1h-indol-3-ylmethyl)-7,8,15,17-tetramethyl-9-oxa-4,22-diazapentacyclo[17.2.1.0²,⁶.0²,¹¹.0⁸,¹⁰]docosa-1(21),3,12,19-tetraen-18-one (NP0169792)

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Record Information

Version

2.0

Created at

2022-09-03 05:48:38 UTC

Updated at

2022-09-03 05:48:38 UTC

NP-MRD ID

NP0169792

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-hydroxy-5-(1h-indol-3-ylmethyl)-7,8,15,17-tetramethyl-9-oxa-4,22-diazapentacyclo[17.2.1.0²,⁶.0²,¹¹.0⁸,¹⁰]docosa-1(21),3,12,19-tetraen-18-one

Description

3-Hydroxy-5-[(1H-indol-3-yl)methyl]-7,8,15,17-tetramethyl-9-oxa-4,22-diazapentacyclo[17.2.1.0²,⁶.0²,¹¹.0⁸,¹⁰]Docosa-1(21),3,12,19-tetraen-18-one belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. Based on a literature review very few articles have been published on 3-hydroxy-5-[(1H-indol-3-yl)methyl]-7,8,15,17-tetramethyl-9-oxa-4,22-diazapentacyclo[17.2.1.0²,⁶.0²,¹¹.0⁸,¹⁰]Docosa-1(21),3,12,19-tetraen-18-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032207482D          

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M  END

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M  END


  Mrv1652309032207482D          

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    1.9864    0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778   -1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571   -0.9452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149   -1.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356   -1.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314   -2.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685   -3.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107   -2.3666    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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 24  1  0  0  0  0
 19 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  6 28  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 32 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  1  0  0  0  0
  2 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0169792

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3=CNC4=CC=CC=C34)N=C(O)C22C(C=CCC(C)CC(C)C(=O)C3=CC=C2N3)C2OC12C

> <INCHI_IDENTIFIER>
InChI=1S/C32H37N3O3/c1-17-8-7-10-22-29-31(4,38-29)19(3)27-25(15-20-16-33-23-11-6-5-9-21(20)23)35-30(37)32(22,27)26-13-12-24(34-26)28(36)18(2)14-17/h5-7,9-13,16-19,22,25,27,29,33-34H,8,14-15H2,1-4H3,(H,35,37)

> <INCHI_KEY>
VZGSTMNMTIQFGF-UHFFFAOYSA-N

> <FORMULA>
C32H37N3O3

> <MOLECULAR_WEIGHT>
511.666

> <EXACT_MASS>
511.283492063

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
57.305740849522394

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-5-[(1H-indol-3-yl)methyl]-7,8,15,17-tetramethyl-9-oxa-4,22-diazapentacyclo[17.2.1.0^{2,6}.0^{2,11}.0^{8,10}]docosa-1(21),3,12,19-tetraen-18-one

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
5.661584315999999

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.416953253730409

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.738716893632423

> <JCHEM_PKA_STRONGEST_BASIC>
1.7756308904201297

> <JCHEM_POLAR_SURFACE_AREA>
93.76999999999998

> <JCHEM_REFRACTIVITY>
148.83210000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-5-(1H-indol-3-ylmethyl)-7,8,15,17-tetramethyl-9-oxa-4,22-diazapentacyclo[17.2.1.0^{2,6}.0^{2,11}.0^{8,10}]docosa-1(21),3,12,19-tetraen-18-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       2.547  -7.071   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.917  -5.665   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.386  -5.508   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.244  -4.102   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.659  -2.854   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.030  -1.449   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.502  -1.291   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.034  -1.133   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.132   0.114   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.379   1.017   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.229   1.362   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.858   2.768   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.303   1.204   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.445   2.237   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.281   3.769   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.525   4.676   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.522   6.216   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.985   6.695   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.893   5.451   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.425   5.294   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.054   3.888   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.152   2.640   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.620   2.798   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.990   4.204   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       2.780   1.470   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       2.429   0.178   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.496  -1.179   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.932  -0.201   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.464  -0.359   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.708   0.549   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.956  -0.354   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.625  -1.922   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       3.093  -1.764   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       5.255  -3.328   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.786  -3.485   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.352  -4.575   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.981  -5.981   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.820  -4.418   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   28                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    9                                                       
CONECT    9    8    7   10   11                                             
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   28                                                  
CONECT   14   13   15   25                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   16   19                                                  
CONECT   25   14   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26    6   13   29                                             
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   29                                                       
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36    2                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₇N₃O₃

Average Mass

511.6660 Da

Monoisotopic Mass

511.28349 Da

IUPAC Name

3-hydroxy-5-[(1H-indol-3-yl)methyl]-7,8,15,17-tetramethyl-9-oxa-4,22-diazapentacyclo[17.2.1.0^{2,6}.0^{2,11}.0^{8,10}]docosa-1(21),3,12,19-tetraen-18-one

Traditional Name

3-hydroxy-5-(1H-indol-3-ylmethyl)-7,8,15,17-tetramethyl-9-oxa-4,22-diazapentacyclo[17.2.1.0^{2,6}.0^{2,11}.0^{8,10}]docosa-1(21),3,12,19-tetraen-18-one

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3=CNC4=CC=CC=C34)N=C(O)C22C(C=CCC(C)CC(C)C(=O)C3=CC=C2N3)C2OC12C

InChI Identifier

InChI=1S/C32H37N3O3/c1-17-8-7-10-22-29-31(4,38-29)19(3)27-25(15-20-16-33-23-11-6-5-9-21(20)23)35-30(37)32(22,27)26-13-12-24(34-26)28(36)18(2)14-17/h5-7,9-13,16-19,22,25,27,29,33-34H,8,14-15H2,1-4H3,(H,35,37)

InChI Key

VZGSTMNMTIQFGF-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
3-alkylindole
Isoindolone
Isoindole or derivatives
Isoindoline
Indole or derivatives
Indole
Aryl alkyl ketone
Aryl ketone
Oxepane
Benzenoid
Substituted pyrrole
2-pyrrolidone
Pyrrolidone
Heteroaromatic compound
Pyrrolidine
Pyrrole
Secondary carboxylic acid amide
Lactam
Ketone
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	5.74	ALOGPS
logP	5.66	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	1.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	93.77 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	148.83 m³·mol⁻¹	ChemAxon
Polarizability	57.31 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

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

162936695

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-hydroxy-5-(1h-indol-3-ylmethyl)-7,8,15,17-tetramethyl-9-oxa-4,22-diazapentacyclo[17.2.1.0²,⁶.0²,¹¹.0⁸,¹⁰]docosa-1(21),3,12,19-tetraen-18-one (NP0169792)

MOL for NP0169792 (3-hydroxy-5-(1h-indol-3-ylmethyl)-7,8,15,17-tetramethyl-9-oxa-4,22-diazapentacyclo[17.2.1.0²,⁶.0²,¹¹.0⁸,¹⁰]docosa-1(21),3,12,19-tetraen-18-one)

3D MOL for NP0169792 (3-hydroxy-5-(1h-indol-3-ylmethyl)-7,8,15,17-tetramethyl-9-oxa-4,22-diazapentacyclo[17.2.1.0²,⁶.0²,¹¹.0⁸,¹⁰]docosa-1(21),3,12,19-tetraen-18-one)

3D SDF for NP0169792 (3-hydroxy-5-(1h-indol-3-ylmethyl)-7,8,15,17-tetramethyl-9-oxa-4,22-diazapentacyclo[17.2.1.0²,⁶.0²,¹¹.0⁸,¹⁰]docosa-1(21),3,12,19-tetraen-18-one)

3D-SDF for NP0169792 (3-hydroxy-5-(1h-indol-3-ylmethyl)-7,8,15,17-tetramethyl-9-oxa-4,22-diazapentacyclo[17.2.1.0²,⁶.0²,¹¹.0⁸,¹⁰]docosa-1(21),3,12,19-tetraen-18-one)

PDB for NP0169792 (3-hydroxy-5-(1h-indol-3-ylmethyl)-7,8,15,17-tetramethyl-9-oxa-4,22-diazapentacyclo[17.2.1.0²,⁶.0²,¹¹.0⁸,¹⁰]docosa-1(21),3,12,19-tetraen-18-one)

3D PDB for NP0169792 (3-hydroxy-5-(1h-indol-3-ylmethyl)-7,8,15,17-tetramethyl-9-oxa-4,22-diazapentacyclo[17.2.1.0²,⁶.0²,¹¹.0⁸,¹⁰]docosa-1(21),3,12,19-tetraen-18-one)

SMILES for NP0169792 (3-hydroxy-5-(1h-indol-3-ylmethyl)-7,8,15,17-tetramethyl-9-oxa-4,22-diazapentacyclo[17.2.1.0²,⁶.0²,¹¹.0⁸,¹⁰]docosa-1(21),3,12,19-tetraen-18-one)

INCHI for NP0169792 (3-hydroxy-5-(1h-indol-3-ylmethyl)-7,8,15,17-tetramethyl-9-oxa-4,22-diazapentacyclo[17.2.1.0²,⁶.0²,¹¹.0⁸,¹⁰]docosa-1(21),3,12,19-tetraen-18-one)

Structure for NP0169792 (3-hydroxy-5-(1h-indol-3-ylmethyl)-7,8,15,17-tetramethyl-9-oxa-4,22-diazapentacyclo[17.2.1.0²,⁶.0²,¹¹.0⁸,¹⁰]docosa-1(21),3,12,19-tetraen-18-one)

3D Structure for NP0169792 (3-hydroxy-5-(1h-indol-3-ylmethyl)-7,8,15,17-tetramethyl-9-oxa-4,22-diazapentacyclo[17.2.1.0²,⁶.0²,¹¹.0⁸,¹⁰]docosa-1(21),3,12,19-tetraen-18-one)