NP-MRD: Showing NP-Card for 6-benzyl-4,10,13-trihydroxy-9,18-bis[(4-hydroxyphenyl)methyl]-2,8,17-trimethyl-15-(2-methylpropyl)-12-(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,7,16,19-tetrone (NP0221438)

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Record Information

Version

2.0

Created at

2022-09-05 23:00:57 UTC

Updated at

2022-09-05 23:00:57 UTC

NP-MRD ID

NP0221438

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-benzyl-4,10,13-trihydroxy-9,18-bis[(4-hydroxyphenyl)methyl]-2,8,17-trimethyl-15-(2-methylpropyl)-12-(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,7,16,19-tetrone

Description

6-Benzyl-12-(butan-2-yl)-4,10,13-trihydroxy-9,18-bis[(4-hydroxyphenyl)methyl]-2,8,17-trimethyl-15-(2-methylpropyl)-1H,2H,3H,6H,7H,8H,9H,12H,15H,16H,17H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,7,16,19-tetrone belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. 6-benzyl-4,10,13-trihydroxy-9,18-bis[(4-hydroxyphenyl)methyl]-2,8,17-trimethyl-15-(2-methylpropyl)-12-(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,7,16,19-tetrone is found in Acremonium persicinum. Based on a literature review very few articles have been published on 6-benzyl-12-(butan-2-yl)-4,10,13-trihydroxy-9,18-bis[(4-hydroxyphenyl)methyl]-2,8,17-trimethyl-15-(2-methylpropyl)-1H,2H,3H,6H,7H,8H,9H,12H,15H,16H,17H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,7,16,19-tetrone.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062201002D          

 65 69  0  0  0  0            999 V2000
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M  END


  Mrv1652309062201002D          

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 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 63 58  1  4  0  0  0
 63 64  2  0  0  0  0
  5 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0221438

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1N=C(O)C(CC2=CC=C(O)C=C2)N(C)C(=O)C(CC2=CC=CC=C2)N=C(O)CN(C)C(=O)C2CCCN2C(=O)C(CC2=CC=C(O)C=C2)N(C)C(=O)C(CC(C)C)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C49H65N7O9/c1-8-31(4)43-45(61)51-37(25-30(2)3)46(62)55(7)41(28-34-18-22-36(58)23-19-34)49(65)56-24-12-15-39(56)48(64)53(5)29-42(59)50-38(26-32-13-10-9-11-14-32)47(63)54(6)40(44(60)52-43)27-33-16-20-35(57)21-17-33/h9-11,13-14,16-23,30-31,37-41,43,57-58H,8,12,15,24-29H2,1-7H3,(H,50,59)(H,51,61)(H,52,60)

> <INCHI_KEY>
RSKSPMHQQIYPNU-UHFFFAOYSA-N

> <FORMULA>
C49H65N7O9

> <MOLECULAR_WEIGHT>
896.099

> <EXACT_MASS>
895.484376701

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
95.70867510261459

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-benzyl-12-(butan-2-yl)-4,10,13-trihydroxy-9,18-bis[(4-hydroxyphenyl)methyl]-2,8,17-trimethyl-15-(2-methylpropyl)-1H,2H,3H,6H,7H,8H,9H,12H,15H,16H,17H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,7,16,19-tetrone

> <JCHEM_LOGP>
6.026131434333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.398646943476772

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.715988338820824

> <JCHEM_PKA_STRONGEST_BASIC>
1.6815927846847423

> <JCHEM_POLAR_SURFACE_AREA>
219.47

> <JCHEM_REFRACTIVITY>
245.62120000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-benzyl-4,10,13-trihydroxy-9,18-bis[(4-hydroxyphenyl)methyl]-2,8,17-trimethyl-15-(2-methylpropyl)-12-(sec-butyl)-3H,6H,9H,12H,15H,18H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,7,16,19-tetrone

> <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      18.384  -5.358   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.568  -4.374   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.307  -2.856   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.492  -1.871   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.863  -2.323   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      17.602  -0.805   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      18.920  -0.008   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      20.269  -0.750   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      18.888   1.532   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.206   2.329   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.555   1.586   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.872   2.384   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.222   1.641   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.253   0.101   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      25.602  -0.641   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      22.936  -0.696   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.586   0.047   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      17.539   2.274   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      16.165   1.578   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.737   3.802   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      19.159   4.393   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      16.514   4.737   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.712   6.264   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.134   6.856   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.332   8.383   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.754   8.975   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.977   8.040   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.779   6.512   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.357   5.921   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      15.092   4.145   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      14.022   5.252   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.445   6.733   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.528   4.879   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      12.104   3.398   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      13.089   2.214   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.571   3.252   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.678   4.506   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.931   1.851   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.462   1.389   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.448  -0.151   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.594  -0.339   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      10.825   0.597   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       9.983  -0.693   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.495  -1.089   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.680  -2.067   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.839  -3.357   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.301  -3.273   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.460  -4.563   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.922  -4.479   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.225  -3.106   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       3.688  -3.022   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.067  -1.816   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.604  -1.900   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      12.218  -2.151   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      13.153  -0.927   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.702  -3.612   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      11.677  -4.763   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      14.210  -3.924   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      14.694  -5.386   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.669  -6.536   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      14.153  -7.998   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      12.161  -6.225   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0      15.234  -2.774   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0      16.679  -3.307   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      16.939  -4.825   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   64                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   11                                                       
CONECT   18    9   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   22   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   38   43                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   54                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   53                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   47                                                       
CONECT   54   45   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   58   64                                                       
CONECT   64   63    5   65                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  138    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₉H₆₅N₇O₉

Average Mass

896.0990 Da

Monoisotopic Mass

895.48438 Da

IUPAC Name

6-benzyl-12-(butan-2-yl)-4,10,13-trihydroxy-9,18-bis[(4-hydroxyphenyl)methyl]-2,8,17-trimethyl-15-(2-methylpropyl)-1H,2H,3H,6H,7H,8H,9H,12H,15H,16H,17H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,7,16,19-tetrone

Traditional Name

6-benzyl-4,10,13-trihydroxy-9,18-bis[(4-hydroxyphenyl)methyl]-2,8,17-trimethyl-15-(2-methylpropyl)-12-(sec-butyl)-3H,6H,9H,12H,15H,18H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,7,16,19-tetrone

CAS Registry Number

Not Available

SMILES

CCC(C)C1N=C(O)C(CC2=CC=C(O)C=C2)N(C)C(=O)C(CC2=CC=CC=C2)N=C(O)CN(C)C(=O)C2CCCN2C(=O)C(CC2=CC=C(O)C=C2)N(C)C(=O)C(CC(C)C)N=C1O

InChI Identifier

InChI=1S/C49H65N7O9/c1-8-31(4)43-45(61)51-37(25-30(2)3)46(62)55(7)41(28-34-18-22-36(58)23-19-34)49(65)56-24-12-15-39(56)48(64)53(5)29-42(59)50-38(26-32-13-10-9-11-14-32)47(63)54(6)40(44(60)52-43)27-33-16-20-35(57)21-17-33/h9-11,13-14,16-23,30-31,37-41,43,57-58H,8,12,15,24-29H2,1-7H3,(H,50,59)(H,51,61)(H,52,60)

InChI Key

RSKSPMHQQIYPNU-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
Acremonium persicinum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Macrolactam
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Carboxamide group
Lactam
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Azacycle
Polyol
Organic oxide
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen 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	6.03	ChemAxon
pKa (Strongest Acidic)	3.72	ChemAxon
pKa (Strongest Basic)	1.68	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	219.47 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	245.62 m³·mol⁻¹	ChemAxon
Polarizability	95.71 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

72666290

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-benzyl-4,10,13-trihydroxy-9,18-bis[(4-hydroxyphenyl)methyl]-2,8,17-trimethyl-15-(2-methylpropyl)-12-(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,7,16,19-tetrone (NP0221438)

MOL for NP0221438 (6-benzyl-4,10,13-trihydroxy-9,18-bis[(4-hydroxyphenyl)methyl]-2,8,17-trimethyl-15-(2-methylpropyl)-12-(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,7,16,19-tetrone)

3D MOL for NP0221438 (6-benzyl-4,10,13-trihydroxy-9,18-bis[(4-hydroxyphenyl)methyl]-2,8,17-trimethyl-15-(2-methylpropyl)-12-(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,7,16,19-tetrone)

3D SDF for NP0221438 (6-benzyl-4,10,13-trihydroxy-9,18-bis[(4-hydroxyphenyl)methyl]-2,8,17-trimethyl-15-(2-methylpropyl)-12-(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,7,16,19-tetrone)

3D-SDF for NP0221438 (6-benzyl-4,10,13-trihydroxy-9,18-bis[(4-hydroxyphenyl)methyl]-2,8,17-trimethyl-15-(2-methylpropyl)-12-(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,7,16,19-tetrone)

PDB for NP0221438 (6-benzyl-4,10,13-trihydroxy-9,18-bis[(4-hydroxyphenyl)methyl]-2,8,17-trimethyl-15-(2-methylpropyl)-12-(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,7,16,19-tetrone)

3D PDB for NP0221438 (6-benzyl-4,10,13-trihydroxy-9,18-bis[(4-hydroxyphenyl)methyl]-2,8,17-trimethyl-15-(2-methylpropyl)-12-(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,7,16,19-tetrone)

SMILES for NP0221438 (6-benzyl-4,10,13-trihydroxy-9,18-bis[(4-hydroxyphenyl)methyl]-2,8,17-trimethyl-15-(2-methylpropyl)-12-(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,7,16,19-tetrone)

INCHI for NP0221438 (6-benzyl-4,10,13-trihydroxy-9,18-bis[(4-hydroxyphenyl)methyl]-2,8,17-trimethyl-15-(2-methylpropyl)-12-(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,7,16,19-tetrone)

Structure for NP0221438 (6-benzyl-4,10,13-trihydroxy-9,18-bis[(4-hydroxyphenyl)methyl]-2,8,17-trimethyl-15-(2-methylpropyl)-12-(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,7,16,19-tetrone)

3D Structure for NP0221438 (6-benzyl-4,10,13-trihydroxy-9,18-bis[(4-hydroxyphenyl)methyl]-2,8,17-trimethyl-15-(2-methylpropyl)-12-(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,7,16,19-tetrone)