NP-MRD: Showing NP-Card for (15r,16r,17s,18r,20s)-2,15,16-trihydroxy-8-[(1r)-1-hydroxypropyl]-17-methoxy-6,18-dimethyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),2,4(9),5,7,11-hexaene-10,13-dione (NP0226796)

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Record Information

Version

2.0

Created at

2022-09-06 05:57:01 UTC

Updated at

2022-09-06 05:57:01 UTC

NP-MRD ID

NP0226796

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(15r,16r,17s,18r,20s)-2,15,16-trihydroxy-8-[(1r)-1-hydroxypropyl]-17-methoxy-6,18-dimethyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),2,4(9),5,7,11-hexaene-10,13-dione

Description

CHEMBL4463484 belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. Based on a literature review very few articles have been published on CHEMBL4463484.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062207572D          

 34 38  0  0  1  0            999 V2000
    7.8194    0.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3843    1.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597    1.5784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1703    0.8510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1245    2.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5140    3.0066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0788    3.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4682    4.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2542    3.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648    2.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3000    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678    1.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651    0.8213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038    1.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3231    1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343    1.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744    1.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313    2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6423    3.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4578    3.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993    4.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637    2.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889    3.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360    3.4665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5816    3.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0848    3.3141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8392    3.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    2.4938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6633    2.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753    1.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575    2.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8455    1.3396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239    2.6462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5972    1.8396    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
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 33 34  1  6  0  0  0
M  END

     RDKit          3D

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    0.8492    1.0016    1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1242    0.1068    1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965   -0.6973    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136   -0.6342   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164   -1.2497   -1.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209   -0.0327    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5329   -1.6220   -0.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682   -1.6663    0.7948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8033   -1.9217    0.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309062207572D          

 34 38  0  0  1  0            999 V2000
    7.8194    0.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3843    1.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597    1.5784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1703    0.8510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1245    2.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0226796

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](O)C1=NC(C)=CC2=C1C(=O)C1=CC(=O)C3=C(O[C@@H]4O[C@H](C)[C@@H](OC)[C@@H](O)[C@]34O)C(O)=C21

> <INCHI_IDENTIFIER>
InChI=1S/C24H25NO9/c1-5-12(26)17-15-10(6-8(2)25-17)14-11(18(15)28)7-13(27)16-21(19(14)29)34-23-24(16,31)22(30)20(32-4)9(3)33-23/h6-7,9,12,20,22-23,26,29-31H,5H2,1-4H3/t9-,12-,20-,22-,23+,24-/m1/s1

> <INCHI_KEY>
GOGODASLELZVDX-HQVXTNGVSA-N

> <FORMULA>
C24H25NO9

> <MOLECULAR_WEIGHT>
471.462

> <EXACT_MASS>
471.152931389

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
48.465338864988624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(15R,16R,17S,18R,20S)-2,15,16-trihydroxy-8-[(1R)-1-hydroxypropyl]-17-methoxy-6,18-dimethyl-19,21-dioxa-7-azapentacyclo[12.7.0.0^{3,11}.0^{4,9}.0^{15,20}]henicosa-1(14),2,4(9),5,7,11-hexaene-10,13-dione

> <JCHEM_LOGP>
-0.46662653666666604

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.259833088101407

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9001693134386

> <JCHEM_PKA_STRONGEST_BASIC>
3.496460386786733

> <JCHEM_POLAR_SURFACE_AREA>
155.64000000000001

> <JCHEM_REFRACTIVITY>
119.19859999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(15R,16R,17S,18R,20S)-2,15,16-trihydroxy-8-[(1R)-1-hydroxypropyl]-17-methoxy-6,18-dimethyl-19,21-dioxa-7-azapentacyclo[12.7.0.0^{3,11}.0^{4,9}.0^{15,20}]henicosa-1(14),2,4(9),5,7,11-hexaene-10,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      14.596   1.687   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.784   2.996   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.245   2.946   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.518   1.589   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.432   4.255   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      12.159   5.612   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      11.347   6.921   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.074   8.278   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.808   6.871   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.081   5.514   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.893   4.205   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.900   3.028   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.268   1.533   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.474   3.609   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.203   2.739   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.731   3.190   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.686   2.059   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.165   4.623   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.932   5.958   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.455   6.191   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.905   7.663   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.586   5.145   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.899   7.100   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.494   6.471   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.086   7.094   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.158   6.186   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.566   6.810   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.006   4.655   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.238   3.747   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.074   2.216   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.414   4.032   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.578   2.501   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.658   4.940   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.981   3.434   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   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10    5   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   33                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   14   10                                                  
CONECT   23   19   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   18   24   34                                             
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₅NO₉

Average Mass

471.4620 Da

Monoisotopic Mass

471.15293 Da

IUPAC Name

(15R,16R,17S,18R,20S)-2,15,16-trihydroxy-8-[(1R)-1-hydroxypropyl]-17-methoxy-6,18-dimethyl-19,21-dioxa-7-azapentacyclo[12.7.0.0^{3,11}.0^{4,9}.0^{15,20}]henicosa-1(14),2,4(9),5,7,11-hexaene-10,13-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H](O)C1=NC(C)=CC2=C1C(=O)C1=CC(=O)C3=C(O[C@@H]4O[C@H](C)[C@@H](OC)[C@@H](O)[C@]34O)C(O)=C21

InChI Identifier

InChI=1S/C24H25NO9/c1-5-12(26)17-15-10(6-8(2)25-17)14-11(18(15)28)7-13(27)16-21(19(14)29)34-23-24(16,31)22(30)20(32-4)9(3)33-23/h6-7,9,12,20,22-23,26,29-31H,5H2,1-4H3/t9-,12-,20-,22-,23+,24-/m1/s1

InChI Key

GOGODASLELZVDX-HQVXTNGVSA-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 furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furopyrans

Sub Class

Not Available

Direct Parent

Furopyrans

Alternative Parents

Substituents

Furopyran
Aryl ketone
Tropone
Methylpyridine
Pyridine
Pyran
Oxane
Monosaccharide
Heteroaromatic compound
Vinylogous ester
Tertiary alcohol
Furan
Secondary alcohol
Ketone
Oxacycle
Azacycle
Polyol
Ether
Dialkyl ether
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Organonitrogen 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	-0.47	ChemAxon
pKa (Strongest Acidic)	7.9	ChemAxon
pKa (Strongest Basic)	3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	155.64 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	119.2 m³·mol⁻¹	ChemAxon
Polarizability	48.47 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

155530061

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (15r,16r,17s,18r,20s)-2,15,16-trihydroxy-8-[(1r)-1-hydroxypropyl]-17-methoxy-6,18-dimethyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),2,4(9),5,7,11-hexaene-10,13-dione (NP0226796)

MOL for NP0226796 ((15r,16r,17s,18r,20s)-2,15,16-trihydroxy-8-[(1r)-1-hydroxypropyl]-17-methoxy-6,18-dimethyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),2,4(9),5,7,11-hexaene-10,13-dione)

3D MOL for NP0226796 ((15r,16r,17s,18r,20s)-2,15,16-trihydroxy-8-[(1r)-1-hydroxypropyl]-17-methoxy-6,18-dimethyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),2,4(9),5,7,11-hexaene-10,13-dione)

3D SDF for NP0226796 ((15r,16r,17s,18r,20s)-2,15,16-trihydroxy-8-[(1r)-1-hydroxypropyl]-17-methoxy-6,18-dimethyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),2,4(9),5,7,11-hexaene-10,13-dione)

3D-SDF for NP0226796 ((15r,16r,17s,18r,20s)-2,15,16-trihydroxy-8-[(1r)-1-hydroxypropyl]-17-methoxy-6,18-dimethyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),2,4(9),5,7,11-hexaene-10,13-dione)

PDB for NP0226796 ((15r,16r,17s,18r,20s)-2,15,16-trihydroxy-8-[(1r)-1-hydroxypropyl]-17-methoxy-6,18-dimethyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),2,4(9),5,7,11-hexaene-10,13-dione)

3D PDB for NP0226796 ((15r,16r,17s,18r,20s)-2,15,16-trihydroxy-8-[(1r)-1-hydroxypropyl]-17-methoxy-6,18-dimethyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),2,4(9),5,7,11-hexaene-10,13-dione)

SMILES for NP0226796 ((15r,16r,17s,18r,20s)-2,15,16-trihydroxy-8-[(1r)-1-hydroxypropyl]-17-methoxy-6,18-dimethyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),2,4(9),5,7,11-hexaene-10,13-dione)

INCHI for NP0226796 ((15r,16r,17s,18r,20s)-2,15,16-trihydroxy-8-[(1r)-1-hydroxypropyl]-17-methoxy-6,18-dimethyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),2,4(9),5,7,11-hexaene-10,13-dione)

Structure for NP0226796 ((15r,16r,17s,18r,20s)-2,15,16-trihydroxy-8-[(1r)-1-hydroxypropyl]-17-methoxy-6,18-dimethyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),2,4(9),5,7,11-hexaene-10,13-dione)

3D Structure for NP0226796 ((15r,16r,17s,18r,20s)-2,15,16-trihydroxy-8-[(1r)-1-hydroxypropyl]-17-methoxy-6,18-dimethyl-19,21-dioxa-7-azapentacyclo[12.7.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(14),2,4(9),5,7,11-hexaene-10,13-dione)