NP-MRD: Showing NP-Card for 2-{5,8,17,20,23-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-21-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-18-(2-methylpropyl)-2,14-dioxo-6-(sec-butyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl}ethanimidic acid (NP0325314)

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Record Information

Version

2.0

Created at

2022-09-12 05:58:58 UTC

Updated at

2022-09-12 05:58:58 UTC

NP-MRD ID

NP0325314

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{5,8,17,20,23-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-21-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-18-(2-methylpropyl)-2,14-dioxo-6-(sec-butyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl}ethanimidic acid

Description

2-[6-(Butan-2-yl)-5,8,17,20,23-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-21-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-18-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]Heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 2-{5,8,17,20,23-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-21-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-18-(2-methylpropyl)-2,14-dioxo-6-(sec-butyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl}ethanimidic acid is found in Planktothrix agardhii. 2-[6-(Butan-2-yl)-5,8,17,20,23-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-21-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-18-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]Heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004251509062D          

 67 71  0  0  0  0            999 V2000
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    8.3793   -0.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5315    1.3731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3492    1.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6629    0.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END


  Mrv1533004251509062D          

 67 71  0  0  0  0            999 V2000
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 45 47  1  0  0  0  0
 41 48  1  0  0  0  0
 48 49  2  0  0  0  0
 38 49  1  0  0  0  0
 36 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 53 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 60 65  1  0  0  0  0
 65 66  1  0  0  0  0
  5 66  1  0  0  0  0
 66 67  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0325314

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=C(OCC=C(C)C)C=C2)NC(=O)C2CCCN2C(=O)C(CC(N)=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C49H68N8O10/c1-7-30(6)42-47(64)54-38(27-41(50)59)49(66)56-21-8-10-39(56)45(62)52-36(25-32-14-18-34(19-15-32)67-23-20-28(2)3)44(61)51-35(24-29(4)5)43(60)53-37(26-31-12-16-33(58)17-13-31)48(65)57-22-9-11-40(57)46(63)55-42/h12-20,29-30,35-40,42,58H,7-11,21-27H2,1-6H3,(H2,50,59)(H,51,61)(H,52,62)(H,53,60)(H,54,64)(H,55,63)

> <INCHI_KEY>
FLMLQOUFYRJGJD-UHFFFAOYSA-N

> <FORMULA>
C49H68N8O10

> <MOLECULAR_WEIGHT>
929.129

> <EXACT_MASS>
928.505840422

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
99.16649642276072

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[6-(butan-2-yl)-15-[(4-hydroxyphenyl)methyl]-21-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-18-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosan-3-yl]acetamide

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.1397799306666667

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.569334622365103

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.49955097692771

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331588857452

> <JCHEM_POLAR_SURFACE_AREA>
258.67

> <JCHEM_REFRACTIVITY>
248.3881000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{15-[(4-hydroxyphenyl)methyl]-21-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-18-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-6-(sec-butyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosan-3-yl}acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      11.813  -1.474   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.353  -1.450   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.102  -0.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.641  -0.079   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.310   1.217   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      14.059   2.563   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      15.585   2.358   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      16.171   0.934   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      16.526   3.577   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.062   3.694   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.425   5.190   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.170   5.567   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      15.940   5.002   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      17.052   6.067   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      18.592   6.115   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      16.686   7.563   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.798   8.628   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.276   8.198   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.388   9.263   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.867   8.833   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.234   7.337   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      23.712   6.907   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      21.122   6.272   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.643   6.702   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      15.207   7.993   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      15.067   9.527   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.326  10.414   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.669  10.172   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.530  11.706   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.788  12.594   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.648  14.128   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.186  11.948   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      12.411   9.285   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      11.125  10.132   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.215  11.669   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.748   9.441   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.462  10.288   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.553  11.826   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.267  12.673   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.357  14.210   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.734  14.900   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.824  16.438   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.201  17.128   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.291  18.665   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.668  19.356   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.758  20.893   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.954  18.509   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.020  14.053   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.929  12.516   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       9.658   7.904   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       8.194   7.427   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       7.048   8.456   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       7.875   5.920   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.542   5.149   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.864   3.643   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.964   3.428   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0       9.021   4.891   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0       8.481   3.448   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       7.115   2.738   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       9.460   2.260   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.921   0.818   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       7.402   0.564   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       6.862  -0.879   0.000  0.00  0.00           O+0
HETATM   64  N   UNK     0       6.422   1.752   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      10.979   2.514   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0      11.771   1.193   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      11.022  -0.153   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   66                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18                                                       
CONECT   25   16   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   50                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   49                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   48                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   41   49                                                       
CONECT   49   48   38                                                       
CONECT   50   36   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   57                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   53   58                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   65                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   60   66                                                       
CONECT   66   65    5   67                                                  
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  142    0
END

View in JSmol

Synonyms

Value	Source
2-[6-(Butan-2-yl)-5,8,17,20,23-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-21-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-18-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0,]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidate	Generator
2-[6-(Butan-2-yl)-5,8,17,20,23-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-21-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-18-(2-methylpropyl)-2,14-dioxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl]ethanimidate	Generator

Chemical Formula

C₄₉H₆₈N₈O₁₀

Average Mass

929.1290 Da

Monoisotopic Mass

928.50584 Da

IUPAC Name

2-[6-(butan-2-yl)-15-[(4-hydroxyphenyl)methyl]-21-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-18-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosan-3-yl]acetamide

Traditional Name

2-{15-[(4-hydroxyphenyl)methyl]-21-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-18-(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-6-(sec-butyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosan-3-yl}acetamide

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=C(OCC=C(C)C)C=C2)NC(=O)C2CCCN2C(=O)C(CC(N)=O)NC1=O

InChI Identifier

InChI=1S/C49H68N8O10/c1-7-30(6)42-47(64)54-38(27-41(50)59)49(66)56-21-8-10-39(56)45(62)52-36(25-32-14-18-34(19-15-32)67-23-20-28(2)3)44(61)51-35(24-29(4)5)43(60)53-37(26-31-12-16-33(58)17-13-31)48(65)57-22-9-11-40(57)46(63)55-42/h12-20,29-30,35-40,42,58H,7-11,21-27H2,1-6H3,(H2,50,59)(H,51,61)(H,52,62)(H,53,60)(H,54,64)(H,55,63)

InChI Key

FLMLQOUFYRJGJD-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Planktothrix agardhii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Alpha-amino acid or derivatives
Phenoxy compound
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Cyclic carboximidic acid
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Carboximidic acid
Carboximidic acid derivative
Ether
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Polyol
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organic oxide
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	2.87	ALOGPS
logP	2.14	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	258.67 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	248.39 m³·mol⁻¹	ChemAxon
Polarizability	99.17 Å³	ChemAxon
Number of Rings	5	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

85212307

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{5,8,17,20,23-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-21-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-18-(2-methylpropyl)-2,14-dioxo-6-(sec-butyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl}ethanimidic acid (NP0325314)

MOL for NP0325314 (2-{5,8,17,20,23-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-21-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-18-(2-methylpropyl)-2,14-dioxo-6-(sec-butyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl}ethanimidic acid)

3D MOL for NP0325314 (2-{5,8,17,20,23-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-21-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-18-(2-methylpropyl)-2,14-dioxo-6-(sec-butyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl}ethanimidic acid)

3D SDF for NP0325314 (2-{5,8,17,20,23-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-21-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-18-(2-methylpropyl)-2,14-dioxo-6-(sec-butyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl}ethanimidic acid)

3D-SDF for NP0325314 (2-{5,8,17,20,23-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-21-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-18-(2-methylpropyl)-2,14-dioxo-6-(sec-butyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl}ethanimidic acid)

PDB for NP0325314 (2-{5,8,17,20,23-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-21-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-18-(2-methylpropyl)-2,14-dioxo-6-(sec-butyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl}ethanimidic acid)

3D PDB for NP0325314 (2-{5,8,17,20,23-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-21-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-18-(2-methylpropyl)-2,14-dioxo-6-(sec-butyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl}ethanimidic acid)

SMILES for NP0325314 (2-{5,8,17,20,23-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-21-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-18-(2-methylpropyl)-2,14-dioxo-6-(sec-butyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl}ethanimidic acid)

INCHI for NP0325314 (2-{5,8,17,20,23-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-21-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-18-(2-methylpropyl)-2,14-dioxo-6-(sec-butyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl}ethanimidic acid)

Structure for NP0325314 (2-{5,8,17,20,23-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-21-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-18-(2-methylpropyl)-2,14-dioxo-6-(sec-butyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl}ethanimidic acid)

3D Structure for NP0325314 (2-{5,8,17,20,23-pentahydroxy-15-[(4-hydroxyphenyl)methyl]-21-({4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-18-(2-methylpropyl)-2,14-dioxo-6-(sec-butyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaen-3-yl}ethanimidic acid)