NP-MRD: Showing NP-Card for 9,12,15-tribenzyl-4,7,13,16-tetrahydroxy-2,6,6,11-tetramethyl-3,18-bis(2-methylpropyl)-3h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,10,19-trione (NP0186437)

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Record Information

Version

2.0

Created at

2022-09-04 02:17:22 UTC

Updated at

2022-09-04 02:17:22 UTC

NP-MRD ID

NP0186437

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9,12,15-tribenzyl-4,7,13,16-tetrahydroxy-2,6,6,11-tetramethyl-3,18-bis(2-methylpropyl)-3h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,10,19-trione

Description

9,12,15-Tribenzyl-4,7,13,16-tetrahydroxy-2,6,6,11-tetramethyl-3,18-bis(2-methylpropyl)-1H,2H,3H,6H,9H,10H,11H,12H,15H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,10,19-trione belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 9,12,15-Tribenzyl-4,7,13,16-tetrahydroxy-2,6,6,11-tetramethyl-3,18-bis(2-methylpropyl)-1H,2H,3H,6H,9H,10H,11H,12H,15H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,10,19-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261502292D          

 64 68  0  0  0  0            999 V2000
    0.8337    0.1754    0.0000 C   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

     RDKit          3D

131135  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004261502292D          

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M  END
> <DATABASE_ID>
NP0186437

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(CC2=CC=CC=C2)NC(=O)C(C)(C)NC(=O)C(CC(C)C)N(C)C(=O)C2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C50H67N7O7/c1-32(2)27-38-47(62)57-26-18-25-40(57)48(63)56(8)41(28-33(3)4)45(60)54-50(5,6)49(64)53-39(30-35-21-14-10-15-22-35)46(61)55(7)42(31-36-23-16-11-17-24-36)44(59)51-37(43(58)52-38)29-34-19-12-9-13-20-34/h9-17,19-24,32-33,37-42H,18,25-31H2,1-8H3,(H,51,59)(H,52,58)(H,53,64)(H,54,60)

> <INCHI_KEY>
SQMTYAXLBXITMO-UHFFFAOYSA-N

> <FORMULA>
C50H67N7O7

> <MOLECULAR_WEIGHT>
878.128

> <EXACT_MASS>
877.510197525

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
94.97277990687223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9,12,15-tribenzyl-2,6,6,11-tetramethyl-3,18-bis(2-methylpropyl)-docosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,4,7,10,13,16,19-heptone

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
4.874350029333334

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.23242472664002

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.791437147157591

> <JCHEM_PKA_STRONGEST_BASIC>
-2.781430468741195

> <JCHEM_POLAR_SURFACE_AREA>
177.33

> <JCHEM_REFRACTIVITY>
244.48180000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,12,15-tribenzyl-2,6,6,11-tetramethyl-3,18-bis(2-methylpropyl)-dodecahydro-3H-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,4,7,10,13,16,19-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       1.556   0.327   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.394   1.619   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.694   2.991   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.932   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.770   2.832   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.308   2.752   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.796   1.291   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.775   0.139   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.305   0.983   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.792  -0.477   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.771  -1.630   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.259  -3.091   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.238  -4.244   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.729  -3.936   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.241  -2.475   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.262  -1.322   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       9.326   2.136   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      10.772   1.607   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.036   0.089   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.954   2.594   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.400   2.065   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.664   0.548   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.110   0.018   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.375  -1.499   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.193  -2.487   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.747  -1.957   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.483  -0.440   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      11.689   4.111   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      10.286   4.747   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.005   4.912   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.356   4.173   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.969   6.451   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.285   7.252   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.636   6.513   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.951   7.313   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.302   6.574   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.338   5.035   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.022   4.234   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.671   4.973   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      11.618   7.190   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      11.813   8.718   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.233   9.314   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.587   9.650   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.754  10.946   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.718  10.696   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       9.166   9.055   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       8.093  10.159   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.513  11.641   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.600   9.782   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.527  10.887   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.947  12.368   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.874  13.473   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.440  12.745   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0       6.180   8.301   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0       7.168   7.119   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.648   8.150   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       3.751   9.402   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       4.012   6.748   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.544   6.282   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.533   4.742   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       3.754   4.619   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0       4.908   5.496   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0       4.070   4.204   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       2.583   3.804   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   63                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    9   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   20   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   32   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   49   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   62                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   58   63                                                  
CONECT   63   62    5   64                                                  
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  136    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₀H₆₇N₇O₇

Average Mass

878.1280 Da

Monoisotopic Mass

877.51020 Da

IUPAC Name

9,12,15-tribenzyl-2,6,6,11-tetramethyl-3,18-bis(2-methylpropyl)-docosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,4,7,10,13,16,19-heptone

Traditional Name

9,12,15-tribenzyl-2,6,6,11-tetramethyl-3,18-bis(2-methylpropyl)-dodecahydro-3H-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,4,7,10,13,16,19-heptone

CAS Registry Number

Not Available

SMILES

CC(C)CC1NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(CC2=CC=CC=C2)NC(=O)C(C)(C)NC(=O)C(CC(C)C)N(C)C(=O)C2CCCN2C1=O

InChI Identifier

InChI=1S/C50H67N7O7/c1-32(2)27-38-47(62)57-26-18-25-40(57)48(63)56(8)41(28-33(3)4)45(60)54-50(5,6)49(64)53-39(30-35-21-14-10-15-22-35)46(61)55(7)42(31-36-23-16-11-17-24-36)44(59)51-37(43(58)52-38)29-34-19-12-9-13-20-34/h9-17,19-24,32-33,37-42H,18,25-31H2,1-8H3,(H,51,59)(H,52,58)(H,53,64)(H,54,60)

InChI Key

SQMTYAXLBXITMO-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 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
Macrolactam
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Lactam
Carboxamide group
Propargyl-type 1,3-dipolar organic compound
Azacycle
Polyol
Organic 1,3-dipolar compound
Organoheterocyclic compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen 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	4.66	ALOGPS
logP	4.87	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	11.79	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	177.33 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	244.48 m³·mol⁻¹	ChemAxon
Polarizability	94.97 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

72978025

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9,12,15-tribenzyl-4,7,13,16-tetrahydroxy-2,6,6,11-tetramethyl-3,18-bis(2-methylpropyl)-3h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,10,19-trione (NP0186437)

MOL for NP0186437 (9,12,15-tribenzyl-4,7,13,16-tetrahydroxy-2,6,6,11-tetramethyl-3,18-bis(2-methylpropyl)-3h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,10,19-trione)

3D MOL for NP0186437 (9,12,15-tribenzyl-4,7,13,16-tetrahydroxy-2,6,6,11-tetramethyl-3,18-bis(2-methylpropyl)-3h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,10,19-trione)

3D SDF for NP0186437 (9,12,15-tribenzyl-4,7,13,16-tetrahydroxy-2,6,6,11-tetramethyl-3,18-bis(2-methylpropyl)-3h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,10,19-trione)

3D-SDF for NP0186437 (9,12,15-tribenzyl-4,7,13,16-tetrahydroxy-2,6,6,11-tetramethyl-3,18-bis(2-methylpropyl)-3h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,10,19-trione)

PDB for NP0186437 (9,12,15-tribenzyl-4,7,13,16-tetrahydroxy-2,6,6,11-tetramethyl-3,18-bis(2-methylpropyl)-3h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,10,19-trione)

3D PDB for NP0186437 (9,12,15-tribenzyl-4,7,13,16-tetrahydroxy-2,6,6,11-tetramethyl-3,18-bis(2-methylpropyl)-3h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,10,19-trione)

SMILES for NP0186437 (9,12,15-tribenzyl-4,7,13,16-tetrahydroxy-2,6,6,11-tetramethyl-3,18-bis(2-methylpropyl)-3h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,10,19-trione)

INCHI for NP0186437 (9,12,15-tribenzyl-4,7,13,16-tetrahydroxy-2,6,6,11-tetramethyl-3,18-bis(2-methylpropyl)-3h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,10,19-trione)

Structure for NP0186437 (9,12,15-tribenzyl-4,7,13,16-tetrahydroxy-2,6,6,11-tetramethyl-3,18-bis(2-methylpropyl)-3h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,10,19-trione)

3D Structure for NP0186437 (9,12,15-tribenzyl-4,7,13,16-tetrahydroxy-2,6,6,11-tetramethyl-3,18-bis(2-methylpropyl)-3h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,10,19-trione)