NP-MRD: Showing NP-Card for 19-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-hydroxy-9-methyl-3-(sec-butyl)-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),7,9,11,15,17,19-heptaene-4,14,21-trione (NP0223874)

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Record Information

Version

2.0

Created at

2022-09-06 02:05:44 UTC

Updated at

2022-09-06 02:05:44 UTC

NP-MRD ID

NP0223874

Secondary Accession Numbers

None

Natural Product Identification

Common Name

19-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-hydroxy-9-methyl-3-(sec-butyl)-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),7,9,11,15,17,19-heptaene-4,14,21-trione

Description

3-(Butan-2-yl)-19-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-hydroxy-9-methyl-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]Henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included. 19-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-hydroxy-9-methyl-3-(sec-butyl)-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),7,9,11,15,17,19-heptaene-4,14,21-trione is found in Streptomyces venezuelae. 3-(Butan-2-yl)-19-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-hydroxy-9-methyl-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]Henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241516032D          

 40 45  0  0  0  0            999 V2000
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    3.9550   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 40  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004241516032D          

 40 45  0  0  0  0            999 V2000
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   -1.7159   -2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -3.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560   -1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662   -1.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758   -0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    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  1  0  0  0  0
  3  5  1  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
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 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
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  6 20  1  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  2  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 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 26 34  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 23 38  1  0  0  0  0
 38 39  1  0  0  0  0
 19 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0223874

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1N2C(OC1=O)C1=CC(C)=CC(O)=C1C1=C2C(=O)C2=C(OC3CC(O)C(O)C(C)O3)C=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H31NO9/c1-5-13(3)24-30(37)40-29-16-9-12(2)10-17(32)21(16)23-25(31(24)29)28(36)22-15(27(23)35)7-6-8-19(22)39-20-11-18(33)26(34)14(4)38-20/h6-10,13-14,18,20,24,26,29,32-34H,5,11H2,1-4H3

> <INCHI_KEY>
BSBSCJRAEMDCHC-UHFFFAOYSA-N

> <FORMULA>
C30H31NO9

> <MOLECULAR_WEIGHT>
549.576

> <EXACT_MASS>
549.199881582

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
56.29128277917597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(butan-2-yl)-19-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-hydroxy-9-methyl-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),7,9,11,15,17,19-heptaene-4,14,21-trione

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
3.838252088333333

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.866968477354774

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.183426894762588

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2528866875223716

> <JCHEM_POLAR_SURFACE_AREA>
142.83

> <JCHEM_REFRACTIVITY>
142.68990000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-hydroxy-9-methyl-3-(sec-butyl)-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),7,9,11,15,17,19-heptaene-4,14,21-trione

> <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       2.954  -6.987   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.302  -6.243   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.332  -4.704   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.013  -3.908   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.680  -3.960   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.870  -2.431   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       7.383  -2.140   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.127  -3.489   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.074  -4.613   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.365  -6.125   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.887  -0.685   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.399  -0.394   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.903   1.061   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.415   1.352   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.895   2.225   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.383   1.934   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.375   3.098   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.879   0.479   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.366   0.188   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.862  -1.267   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.350  -1.558   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.846  -3.013   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.342  -0.394   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.830  -0.685   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.326  -2.140   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.187  -2.431   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.691  -3.887   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.203  -4.178   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.707  -5.633   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.211  -3.013   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.723  -3.304   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.707  -1.558   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.715  -0.394   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.195  -1.267   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.179   0.479   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.326   1.934   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.838   2.225   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.846   1.061   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.358   1.352   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.862   2.807   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    9                                                  
CONECT    6    5    7   20                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8    5   10                                                  
CONECT   10    9                                                            
CONECT   11    7   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11   19                                                  
CONECT   19   18   20   39                                                  
CONECT   20   19    6   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   38                                                  
CONECT   24   23   25   35                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   26                                                       
CONECT   35   24   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   23   39                                                  
CONECT   39   38   19   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₁NO₉

Average Mass

549.5760 Da

Monoisotopic Mass

549.19988 Da

IUPAC Name

3-(butan-2-yl)-19-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-hydroxy-9-methyl-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),7,9,11,15,17,19-heptaene-4,14,21-trione

Traditional Name

19-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-hydroxy-9-methyl-3-(sec-butyl)-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),7,9,11,15,17,19-heptaene-4,14,21-trione

CAS Registry Number

Not Available

SMILES

CCC(C)C1N2C(OC1=O)C1=CC(C)=CC(O)=C1C1=C2C(=O)C2=C(OC3CC(O)C(O)C(C)O3)C=CC=C2C1=O

InChI Identifier

InChI=1S/C30H31NO9/c1-5-13(3)24-30(37)40-29-16-9-12(2)10-17(32)21(16)23-25(31(24)29)28(36)22-15(27(23)35)7-6-8-19(22)39-20-11-18(33)26(34)14(4)38-20/h6-10,13-14,18,20,24,26,29,32-34H,5,11H2,1-4H3

InChI Key

BSBSCJRAEMDCHC-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
Streptomyces venezuelae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Phenanthridines and derivatives

Alternative Parents

Substituents

Phenanthridine
Alpha-amino acid ester
Quinoline quinone
Naphthoquinone
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Naphthalene
Alpha-amino acid or derivatives
Aryl ketone
Quinone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Oxazolidinone
Benzenoid
Oxane
Monosaccharide
Vinylogous amide
Oxazolidine
Secondary alcohol
1,2-diol
Lactone
Ketone
Carboxylic acid ester
Acetal
Azacycle
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Enamine
Organooxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Alcohol
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

an angucyclin (CPD-12934 )

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	2.77	ALOGPS
logP	3.84	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.18	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	142.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	142.69 m³·mol⁻¹	ChemAxon
Polarizability	56.29 Å³	ChemAxon
Number of Rings	6	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

164484

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 19-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-hydroxy-9-methyl-3-(sec-butyl)-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),7,9,11,15,17,19-heptaene-4,14,21-trione (NP0223874)

MOL for NP0223874 (19-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-hydroxy-9-methyl-3-(sec-butyl)-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),7,9,11,15,17,19-heptaene-4,14,21-trione)

3D MOL for NP0223874 (19-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-hydroxy-9-methyl-3-(sec-butyl)-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),7,9,11,15,17,19-heptaene-4,14,21-trione)

3D SDF for NP0223874 (19-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-hydroxy-9-methyl-3-(sec-butyl)-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),7,9,11,15,17,19-heptaene-4,14,21-trione)

3D-SDF for NP0223874 (19-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-hydroxy-9-methyl-3-(sec-butyl)-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),7,9,11,15,17,19-heptaene-4,14,21-trione)

PDB for NP0223874 (19-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-hydroxy-9-methyl-3-(sec-butyl)-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),7,9,11,15,17,19-heptaene-4,14,21-trione)

3D PDB for NP0223874 (19-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-hydroxy-9-methyl-3-(sec-butyl)-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),7,9,11,15,17,19-heptaene-4,14,21-trione)

SMILES for NP0223874 (19-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-hydroxy-9-methyl-3-(sec-butyl)-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),7,9,11,15,17,19-heptaene-4,14,21-trione)

INCHI for NP0223874 (19-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-hydroxy-9-methyl-3-(sec-butyl)-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),7,9,11,15,17,19-heptaene-4,14,21-trione)

Structure for NP0223874 (19-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-hydroxy-9-methyl-3-(sec-butyl)-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),7,9,11,15,17,19-heptaene-4,14,21-trione)

3D Structure for NP0223874 (19-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-hydroxy-9-methyl-3-(sec-butyl)-5-oxa-2-azapentacyclo[11.8.0.0²,⁶.0⁷,¹².0¹⁵,²⁰]henicosa-1(13),7,9,11,15,17,19-heptaene-4,14,21-trione)