NP-MRD: Showing NP-Card for 17-[(5-{[(3-chloro-1h-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid (NP0247574)

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Record Information

Version

2.0

Created at

2022-09-07 09:28:24 UTC

Updated at

2022-09-07 09:28:24 UTC

NP-MRD ID

NP0247574

Secondary Accession Numbers

None

Natural Product Identification

Common Name

17-[(5-{[(3-chloro-1h-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid

Description

17-[(5-{[(3-Chloro-1H-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]Heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on 17-[(5-{[(3-chloro-1H-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]Heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072211282D          

 58 64  0  0  0  0            999 V2000
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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 31 32  2  0  0  0  0
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 25 35  1  0  0  0  0
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 57 58  2  0  0  0  0
M  END

     RDKit          3D

115121  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309072211282D          

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M  END
> <DATABASE_ID>
NP0247574

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1CC23OC(=O)C(C2=O)=C(O)C2(CC)C(CC=CCC(C)=CC3(C)C=C1C(O)=O)C=CC1C(OC3CC(O)C(N=C(O)C4=C(Cl)C=CN4)C(C)O3)C(C)CCC21

> <INCHI_IDENTIFIER>
InChI=1S/C45H57ClN2O10/c1-7-26-21-45-39(51)34(42(55)58-45)38(50)44(8-2)27(12-10-9-11-23(3)20-43(45,6)22-29(26)41(53)54)14-15-28-30(44)16-13-24(4)37(28)57-33-19-32(49)35(25(5)56-33)48-40(52)36-31(46)17-18-47-36/h9-10,14-15,17-18,20,22,24-28,30,32-33,35,37,47,49-50H,7-8,11-13,16,19,21H2,1-6H3,(H,48,52)(H,53,54)

> <INCHI_KEY>
LSANQCYQTPFAGU-UHFFFAOYSA-N

> <FORMULA>
C45H57ClN2O10

> <MOLECULAR_WEIGHT>
821.41

> <EXACT_MASS>
820.3701737

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
86.61690730433278

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17-[(5-{[(3-chloro-1H-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid

> <JCHEM_LOGP>
7.9834637537260456

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.358978624787389

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5060895665263145

> <JCHEM_PKA_STRONGEST_BASIC>
1.9719921271786176

> <JCHEM_POLAR_SURFACE_AREA>
187.96999999999997

> <JCHEM_REFRACTIVITY>
221.5450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
17-[(5-{[(3-chloro-1H-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid

> <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      -2.176  -4.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.759  -2.853   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.267  -2.473   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.816  -3.623   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.383  -3.350   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.536  -4.957   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.037  -5.390   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.537  -6.847   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.959  -4.122   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.278  -3.217   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.447  -4.219   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.958  -1.803   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.706  -3.149   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.842  -4.683   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.337  -0.394   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.246   0.849   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.777   0.683   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.399  -0.726   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.930  -0.892   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.839   0.351   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      13.370   0.185   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.279   1.428   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.810   1.262   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.719   2.505   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      16.432  -0.147   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      17.963  -0.313   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      18.585  -1.722   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      17.676  -2.965   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      20.116  -1.888   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      21.150  -0.747   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      22.555  -1.378   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.389  -2.909   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.882  -3.224   0.000  0.00  0.00           C+0
HETATM   34 Cl   UNK     0      20.251  -4.629   0.000  0.00  0.00          Cl+0
HETATM   35  C   UNK     0      15.523  -1.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.145  -2.799   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.992  -1.224   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      11.552  -2.301   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.083  -2.467   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.642  -3.544   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.111  -3.378   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.489  -1.969   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.055   1.180   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.882   2.214   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.308   2.307   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.740   2.515   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.763   1.275   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.735   1.635   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.069  -0.282   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.446  -1.711   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.424  -0.171   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.853  -0.670   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.125  -0.983   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.921   0.147   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -2.423  -0.194   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -1.417   1.605   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       3.934  -2.955   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       4.390  -1.484   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   53                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   50   57                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   57                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   15   42                                             
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   43                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   42                                                  
CONECT   19   18   20   38                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   37                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   35                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   29   34                                                  
CONECT   34   33                                                            
CONECT   35   25   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   21                                                       
CONECT   38   19   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   18   12                                                  
CONECT   43   15   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49    5   51   52                                             
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52    3   54                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57    9    5   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

View in JSmol

Synonyms

Value	Source
17-[(5-{[(3-chloro-1H-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0,.0,.0,]heptacosa-4,7,10,14,23-pentaene-4-carboxylate	Generator

Chemical Formula

C₄₅H₅₇ClN₂O₁₀

Average Mass

821.4100 Da

Monoisotopic Mass

820.37017 Da

IUPAC Name

17-[(5-{[(3-chloro-1H-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1CC23OC(=O)C(C2=O)=C(O)C2(CC)C(CC=CCC(C)=CC3(C)C=C1C(O)=O)C=CC1C(OC3CC(O)C(N=C(O)C4=C(Cl)C=CN4)C(C)O3)C(C)CCC21

InChI Identifier

InChI=1S/C45H57ClN2O10/c1-7-26-21-45-39(51)34(42(55)58-45)38(50)44(8-2)27(12-10-9-11-23(3)20-43(45,6)22-29(26)41(53)54)14-15-28-30(44)16-13-24(4)37(28)57-33-19-32(49)35(25(5)56-33)48-40(52)36-31(46)17-18-47-36/h9-10,14-15,17-18,20,22,24-28,30,32-33,35,37,47,49-50H,7-8,11-13,16,19,21H2,1-6H3,(H,48,52)(H,53,54)

InChI Key

LSANQCYQTPFAGU-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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Aryl chloride
Aryl halide
Substituted pyrrole
Dicarboxylic acid or derivatives
3-furanone
Oxane
Gamma butyrolactone
Oxolane
Pyrrole
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Ketone
Carboxylic acid ester
Lactone
Acetal
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Enol
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Aldehyde
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organopnictogen 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	7.98	ChemAxon
pKa (Strongest Acidic)	3.51	ChemAxon
pKa (Strongest Basic)	1.97	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	187.97 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	221.54 m³·mol⁻¹	ChemAxon
Polarizability	86.62 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	Yes	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

76181155

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 17-[(5-{[(3-chloro-1h-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid (NP0247574)

MOL for NP0247574 (17-[(5-{[(3-chloro-1h-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid)

3D MOL for NP0247574 (17-[(5-{[(3-chloro-1h-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid)

3D SDF for NP0247574 (17-[(5-{[(3-chloro-1h-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid)

3D-SDF for NP0247574 (17-[(5-{[(3-chloro-1h-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid)

PDB for NP0247574 (17-[(5-{[(3-chloro-1h-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid)

3D PDB for NP0247574 (17-[(5-{[(3-chloro-1h-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid)

SMILES for NP0247574 (17-[(5-{[(3-chloro-1h-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid)

INCHI for NP0247574 (17-[(5-{[(3-chloro-1h-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid)

Structure for NP0247574 (17-[(5-{[(3-chloro-1h-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid)

3D Structure for NP0247574 (17-[(5-{[(3-chloro-1h-pyrrol-2-yl)(hydroxy)methylidene]amino}-4-hydroxy-6-methyloxan-2-yl)oxy]-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid)