NP-MRD: Showing NP-Card for 2-{21-[1-(2,4-dihydroxy-5h-pyrrole-3-carbonyl)-5-hydroxy-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2h-naphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16,20-pentaen-1-yl}pyrrolidine-1-carboximidamide (NP0217653)

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Record Information

Version

2.0

Created at

2022-09-05 18:04:14 UTC

Updated at

2022-09-05 18:04:14 UTC

NP-MRD ID

NP0217653

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{21-[1-(2,4-dihydroxy-5h-pyrrole-3-carbonyl)-5-hydroxy-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2h-naphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16,20-pentaen-1-yl}pyrrolidine-1-carboximidamide

Description

2-{21-[1-(3,5-Dihydroxy-2H-pyrrole-4-carbonyl)-5-hydroxy-1,3-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16,20-pentaen-1-yl}pyrrolidine-1-carboximidamide belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms. 2-{21-[1-(2,4-dihydroxy-5h-pyrrole-3-carbonyl)-5-hydroxy-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2h-naphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16,20-pentaen-1-yl}pyrrolidine-1-carboximidamide is found in Streptomyces platensis. 2-{21-[1-(3,5-Dihydroxy-2H-pyrrole-4-carbonyl)-5-hydroxy-1,3-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16,20-pentaen-1-yl}pyrrolidine-1-carboximidamide is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241512522D          

 60 63  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


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M  END
> <DATABASE_ID>
NP0217653

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C=CC(O)CC=C(C)C(O)C(C)C=CC1C(C)=CC2C(O)CCCC2C1(C)C(=O)C1=C(O)CNC1=O)C(O)C=CCC(O)C(C)=CCC(O)CC1CCCN1C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C47H72N4O9/c1-27(38(54)12-8-13-39(55)28(2)16-21-34(53)25-32-10-9-23-51(32)46(48)49)15-19-33(52)20-17-29(3)43(58)30(4)18-22-36-31(5)24-35-37(11-7-14-40(35)56)47(36,6)44(59)42-41(57)26-50-45(42)60/h8,12,15-19,22,24,27,30,32-40,43,52-58H,7,9-11,13-14,20-21,23,25-26H2,1-6H3,(H3,48,49)(H,50,60)

> <INCHI_KEY>
ZORGDBRAPKCSFT-UHFFFAOYSA-N

> <FORMULA>
C47H72N4O9

> <MOLECULAR_WEIGHT>
837.112

> <EXACT_MASS>
836.529929914

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
94.58625672904151

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2,6,10,14,18-pentahydroxy-21-[5-hydroxy-1-(4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrole-3-carbonyl)-1,3-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-5,11,17,19-tetramethylhenicosa-4,8,12,16,20-pentaen-1-yl}pyrrolidine-1-carboximidamide

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
0.9142492447177131

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.306684571483597

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.169186696613736

> <JCHEM_PKA_STRONGEST_BASIC>
12.164235398523694

> <JCHEM_POLAR_SURFACE_AREA>
240.89

> <JCHEM_REFRACTIVITY>
252.6606

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2,6,10,14,18-pentahydroxy-21-[5-hydroxy-1-(4-hydroxy-2-oxo-1,5-dihydropyrrole-3-carbonyl)-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-5,11,17,19-tetramethylhenicosa-4,8,12,16,20-pentaen-1-yl}pyrrolidine-1-carboximidamide

> <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       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.390  -4.440   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.944  -4.440   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.405  -4.493   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.760  -5.746   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.297  -5.853   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.287  -4.673   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.669  -7.347   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       3.363  -8.163   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       2.184  -7.174   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.689  -7.546   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.668 -19.250   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.497 -19.258   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.003 -18.938   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.773 -20.272   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      10.743 -21.416   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      11.063 -22.923   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0      12.527 -23.399   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0       9.918 -23.953   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   27                                                  
CONECT   18   17   19   38                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   20   27                                                  
CONECT   27   26   17   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31   37                                                  
CONECT   37   36                                                            
CONECT   38   18                                                            
CONECT   39    2   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   60                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   56                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   52   57                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   46                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₇₂N₄O₉

Average Mass

837.1120 Da

Monoisotopic Mass

836.52993 Da

IUPAC Name

2-{2,6,10,14,18-pentahydroxy-21-[5-hydroxy-1-(4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrole-3-carbonyl)-1,3-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-5,11,17,19-tetramethylhenicosa-4,8,12,16,20-pentaen-1-yl}pyrrolidine-1-carboximidamide

Traditional Name

2-{2,6,10,14,18-pentahydroxy-21-[5-hydroxy-1-(4-hydroxy-2-oxo-1,5-dihydropyrrole-3-carbonyl)-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-5,11,17,19-tetramethylhenicosa-4,8,12,16,20-pentaen-1-yl}pyrrolidine-1-carboximidamide

CAS Registry Number

Not Available

SMILES

CC(C=CC(O)CC=C(C)C(O)C(C)C=CC1C(C)=CC2C(O)CCCC2C1(C)C(=O)C1=C(O)CNC1=O)C(O)C=CCC(O)C(C)=CCC(O)CC1CCCN1C(N)=N

InChI Identifier

InChI=1S/C47H72N4O9/c1-27(38(54)12-8-13-39(55)28(2)16-21-34(53)25-32-10-9-23-51(32)46(48)49)15-19-33(52)20-17-29(3)43(58)30(4)18-22-36-31(5)24-35-37(11-7-14-40(35)56)47(36,6)44(59)42-41(57)26-50-45(42)60/h8,12,15-19,22,24,27,30,32-40,43,52-58H,7,9-11,13-14,20-21,23,25-26H2,1-6H3,(H3,48,49)(H,50,60)

InChI Key

ZORGDBRAPKCSFT-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 platensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolines

Sub Class

Not Available

Direct Parent

Pyrrolines

Alternative Parents

Substituents

Cyclic alcohol
Pyrrolidine
Vinylogous acid
Pyrroline
Carboxamide group
Guanidine
Ketone
Lactam
Secondary carboxylic acid amide
Secondary alcohol
Alkanolamine
Carboxylic acid derivative
Enol
Polyol
Azacycle
Carboximidamide
Organic oxide
Imine
Organopnictogen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.79	ALOGPS
logP	0.91	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.17	ChemAxon
pKa (Strongest Basic)	12.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	240.89 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	252.66 m³·mol⁻¹	ChemAxon
Polarizability	94.59 Å³	ChemAxon
Number of Rings	4	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{21-[1-(2,4-dihydroxy-5h-pyrrole-3-carbonyl)-5-hydroxy-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2h-naphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16,20-pentaen-1-yl}pyrrolidine-1-carboximidamide (NP0217653)

MOL for NP0217653 (2-{21-[1-(2,4-dihydroxy-5h-pyrrole-3-carbonyl)-5-hydroxy-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2h-naphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16,20-pentaen-1-yl}pyrrolidine-1-carboximidamide)

3D MOL for NP0217653 (2-{21-[1-(2,4-dihydroxy-5h-pyrrole-3-carbonyl)-5-hydroxy-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2h-naphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16,20-pentaen-1-yl}pyrrolidine-1-carboximidamide)

3D SDF for NP0217653 (2-{21-[1-(2,4-dihydroxy-5h-pyrrole-3-carbonyl)-5-hydroxy-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2h-naphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16,20-pentaen-1-yl}pyrrolidine-1-carboximidamide)

3D-SDF for NP0217653 (2-{21-[1-(2,4-dihydroxy-5h-pyrrole-3-carbonyl)-5-hydroxy-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2h-naphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16,20-pentaen-1-yl}pyrrolidine-1-carboximidamide)

PDB for NP0217653 (2-{21-[1-(2,4-dihydroxy-5h-pyrrole-3-carbonyl)-5-hydroxy-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2h-naphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16,20-pentaen-1-yl}pyrrolidine-1-carboximidamide)

3D PDB for NP0217653 (2-{21-[1-(2,4-dihydroxy-5h-pyrrole-3-carbonyl)-5-hydroxy-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2h-naphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16,20-pentaen-1-yl}pyrrolidine-1-carboximidamide)

SMILES for NP0217653 (2-{21-[1-(2,4-dihydroxy-5h-pyrrole-3-carbonyl)-5-hydroxy-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2h-naphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16,20-pentaen-1-yl}pyrrolidine-1-carboximidamide)

INCHI for NP0217653 (2-{21-[1-(2,4-dihydroxy-5h-pyrrole-3-carbonyl)-5-hydroxy-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2h-naphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16,20-pentaen-1-yl}pyrrolidine-1-carboximidamide)

Structure for NP0217653 (2-{21-[1-(2,4-dihydroxy-5h-pyrrole-3-carbonyl)-5-hydroxy-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2h-naphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16,20-pentaen-1-yl}pyrrolidine-1-carboximidamide)

3D Structure for NP0217653 (2-{21-[1-(2,4-dihydroxy-5h-pyrrole-3-carbonyl)-5-hydroxy-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2h-naphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16,20-pentaen-1-yl}pyrrolidine-1-carboximidamide)