NP-MRD: Showing NP-Card for 1,4,7,10,13,16,19,22-octahydroxy-15-(hydroxymethyl)-18,21,24-tris[(4-hydroxyphenyl)methyl]-9-isopropyl-12-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-25-one (NP0205665)

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Record Information

Version

2.0

Created at

2022-09-05 01:37:33 UTC

Updated at

2022-09-05 01:37:33 UTC

NP-MRD ID

NP0205665

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,4,7,10,13,16,19,22-octahydroxy-15-(hydroxymethyl)-18,21,24-tris[(4-hydroxyphenyl)methyl]-9-isopropyl-12-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-25-one

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121514232D          

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M  END

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M  END


  Mrv0541 04121514232D          

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> <DATABASE_ID>
NP0205665

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1NC(=O)C(NC(=O)CNC(=O)CNC(=O)C2CCCN2C(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CO)NC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C50H65N9O13/c1-27(2)20-35-44(66)57-39(26-60)47(69)54-36(21-29-7-13-32(61)14-8-29)45(67)53-37(22-30-9-15-33(62)16-10-30)46(68)56-38(23-31-11-17-34(63)18-12-31)50(72)59-19-5-6-40(59)48(70)52-24-41(64)51-25-42(65)58-43(28(3)4)49(71)55-35/h7-18,27-28,35-40,43,60-63H,5-6,19-26H2,1-4H3,(H,51,64)(H,52,70)(H,53,67)(H,54,69)(H,55,71)(H,56,68)(H,57,66)(H,58,65)

> <INCHI_KEY>
UJEMFVIJLNQIEH-UHFFFAOYSA-N

> <FORMULA>
C50H65N9O13

> <MOLECULAR_WEIGHT>
1000.12

> <EXACT_MASS>
999.470183189

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
99.10419621100664

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(hydroxymethyl)-18,21,24-tris[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-(propan-2-yl)-octacosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
-0.5405553340000009

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.500941428428327

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.024818151474847

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331586759226

> <JCHEM_POLAR_SURFACE_AREA>
334.0299999999999

> <JCHEM_REFRACTIVITY>
258.39050000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-(hydroxymethyl)-18,21,24-tris[(4-hydroxyphenyl)methyl]-9-isopropyl-12-(2-methylpropyl)-icosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0      23.953  -3.745   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.980  -2.205   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.327  -1.458   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.660  -1.412   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.313  -2.159   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      19.993  -1.366   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      20.545   0.072   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      22.066   0.313   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      19.575   1.268   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      18.054   1.027   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      17.553   2.483   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      18.563   3.646   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      16.041   2.777   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      15.031   1.614   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      13.711   2.407   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.737   3.947   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.364   1.661   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      12.337   0.121   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      10.816  -0.120   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.847   1.076   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.264  -1.558   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.827  -2.110   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.908  -3.648   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.828  -4.092   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      11.234  -2.755   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      10.224  -3.917   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.828  -4.568   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.725  -5.373   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.715  -6.536   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.203  -6.242   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.193  -7.404   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.681  -7.111   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.180  -5.655   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.668  -5.361   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.190  -4.492   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.702  -4.786   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      12.237  -5.667   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      12.210  -7.207   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.864  -7.953   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      13.531  -8.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.504  -9.539   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.157 -10.286   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.130 -11.826   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.784 -12.573   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.464 -11.780   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.117 -12.527   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.490 -10.240   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.837  -9.493   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      14.877  -7.253   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      15.847  -8.449   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      15.295  -9.887   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      17.368  -8.208   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.337  -9.405   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      17.785 -10.843   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      18.755 -12.039   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      18.203 -13.477   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      16.682 -13.718   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      16.130 -15.156   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      15.713 -12.522   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      16.264 -11.084   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      17.919  -6.770   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      19.431  -7.064   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      19.933  -8.520   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      20.441  -5.902   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      21.953  -6.195   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      22.455  -7.651   0.000  0.00  0.00           O+0
HETATM   67  N   UNK     0      19.940  -4.446   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0      21.286  -3.699   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      22.607  -4.492   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      20.127   2.706   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      19.158   3.903   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      21.648   2.947   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   68                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   70                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   30                                                       
CONECT   37   28   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   49                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   42                                                       
CONECT   49   40   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   61                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   60                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   54                                                       
CONECT   61   52   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   67                                                  
CONECT   65   64   66                                                       
CONECT   66   65                                                            
CONECT   67   64   68                                                       
CONECT   68   67    5   69                                                  
CONECT   69   68                                                            
CONECT   70    9   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  152    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₀H₆₅N₉O₁₃

Average Mass

1000.1200 Da

Monoisotopic Mass

999.47018 Da

IUPAC Name

15-(hydroxymethyl)-18,21,24-tris[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-(propan-2-yl)-octacosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone

Traditional Name

15-(hydroxymethyl)-18,21,24-tris[(4-hydroxyphenyl)methyl]-9-isopropyl-12-(2-methylpropyl)-icosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone

CAS Registry Number

Not Available

SMILES

CC(C)CC1NC(=O)C(NC(=O)CNC(=O)CNC(=O)C2CCCN2C(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CO)NC1=O)C(C)C

InChI Identifier

InChI=1S/C50H65N9O13/c1-27(2)20-35-44(66)57-39(26-60)47(69)54-36(21-29-7-13-32(61)14-8-29)45(67)53-37(22-30-9-15-33(62)16-10-30)46(68)56-38(23-31-11-17-34(63)18-12-31)50(72)59-19-5-6-40(59)48(70)52-24-41(64)51-25-42(65)58-43(28(3)4)49(71)55-35/h7-18,27-28,35-40,43,60-63H,5-6,19-26H2,1-4H3,(H,51,64)(H,52,70)(H,53,67)(H,54,69)(H,55,71)(H,56,68)(H,57,66)(H,58,65)

InChI Key

UJEMFVIJLNQIEH-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
Annona squamosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
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	1.11	ALOGPS
logP	-0.54	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.02	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	334.03 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	258.39 m³·mol⁻¹	ChemAxon
Polarizability	99.1 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

FDB012182

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

73194488

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,4,7,10,13,16,19,22-octahydroxy-15-(hydroxymethyl)-18,21,24-tris[(4-hydroxyphenyl)methyl]-9-isopropyl-12-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-25-one (NP0205665)

MOL for NP0205665 (1,4,7,10,13,16,19,22-octahydroxy-15-(hydroxymethyl)-18,21,24-tris[(4-hydroxyphenyl)methyl]-9-isopropyl-12-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-25-one)

3D MOL for NP0205665 (1,4,7,10,13,16,19,22-octahydroxy-15-(hydroxymethyl)-18,21,24-tris[(4-hydroxyphenyl)methyl]-9-isopropyl-12-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-25-one)

3D SDF for NP0205665 (1,4,7,10,13,16,19,22-octahydroxy-15-(hydroxymethyl)-18,21,24-tris[(4-hydroxyphenyl)methyl]-9-isopropyl-12-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-25-one)

3D-SDF for NP0205665 (1,4,7,10,13,16,19,22-octahydroxy-15-(hydroxymethyl)-18,21,24-tris[(4-hydroxyphenyl)methyl]-9-isopropyl-12-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-25-one)

PDB for NP0205665 (1,4,7,10,13,16,19,22-octahydroxy-15-(hydroxymethyl)-18,21,24-tris[(4-hydroxyphenyl)methyl]-9-isopropyl-12-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-25-one)

3D PDB for NP0205665 (1,4,7,10,13,16,19,22-octahydroxy-15-(hydroxymethyl)-18,21,24-tris[(4-hydroxyphenyl)methyl]-9-isopropyl-12-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-25-one)

SMILES for NP0205665 (1,4,7,10,13,16,19,22-octahydroxy-15-(hydroxymethyl)-18,21,24-tris[(4-hydroxyphenyl)methyl]-9-isopropyl-12-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-25-one)

INCHI for NP0205665 (1,4,7,10,13,16,19,22-octahydroxy-15-(hydroxymethyl)-18,21,24-tris[(4-hydroxyphenyl)methyl]-9-isopropyl-12-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-25-one)

Structure for NP0205665 (1,4,7,10,13,16,19,22-octahydroxy-15-(hydroxymethyl)-18,21,24-tris[(4-hydroxyphenyl)methyl]-9-isopropyl-12-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-25-one)

3D Structure for NP0205665 (1,4,7,10,13,16,19,22-octahydroxy-15-(hydroxymethyl)-18,21,24-tris[(4-hydroxyphenyl)methyl]-9-isopropyl-12-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-25-one)