NP-MRD: Showing NP-Card for 8-{9-benzyl-1,4,7-trihydroxy-6,6-dimethyl-10-oxo-3h,9h,12h,13h,14h,14ah-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}-3-oxooctan-2-yl acetate (NP0260407)

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Record Information

Version

2.0

Created at

2022-09-08 02:34:02 UTC

Updated at

2022-09-08 02:34:02 UTC

NP-MRD ID

NP0260407

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-{9-benzyl-1,4,7-trihydroxy-6,6-dimethyl-10-oxo-3h,9h,12h,13h,14h,14ah-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}-3-oxooctan-2-yl acetate

Description

8-{9-Benzyl-1,4,7-trihydroxy-6,6-dimethyl-10-oxo-3H,6H,9H,10H,12H,13H,14H,14aH-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}-3-oxooctan-2-yl acetate 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. Based on a literature review very few articles have been published on 8-{9-benzyl-1,4,7-trihydroxy-6,6-dimethyl-10-oxo-3H,6H,9H,10H,12H,13H,14H,14aH-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}-3-oxooctan-2-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082204342D          

 41 43  0  0  0  0            999 V2000
    0.0000    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592    8.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5092   11.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4964   11.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   10.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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 39 36  1  4  0  0  0
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 40 41  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309082204342D          

 41 43  0  0  0  0            999 V2000
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   10.3162    8.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5092    8.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2237    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9381    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2237    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9381   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6526    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3671   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0815    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0815    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3671    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6526    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5092   10.0322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5092   11.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4149   11.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4964   11.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   10.0322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   10.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 33 25  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 39 36  1  4  0  0  0
 39 40  2  0  0  0  0
 14 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0260407

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(OC(C)=O)C(=O)CCCCCC1N=C(O)C2CCCN2C(=O)C(CC2=CC=CC=C2)N=C(O)C(C)(C)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H42N4O7/c1-19(41-20(2)35)25(36)16-10-6-9-14-22-26(37)33-30(3,4)29(40)32-23(18-21-12-7-5-8-13-21)28(39)34-17-11-15-24(34)27(38)31-22/h5,7-8,12-13,19,22-24H,6,9-11,14-18H2,1-4H3,(H,31,38)(H,32,40)(H,33,37)

> <INCHI_KEY>
DGYUADDUGZTHSO-UHFFFAOYSA-N

> <FORMULA>
C30H42N4O7

> <MOLECULAR_WEIGHT>
570.687

> <EXACT_MASS>
570.305349708

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
61.15113052050248

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-{9-benzyl-1,4,7-trihydroxy-6,6-dimethyl-10-oxo-3H,6H,9H,10H,12H,13H,14H,14aH-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}-3-oxooctan-2-yl acetate

> <JCHEM_LOGP>
1.2752846570419079

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.506002425533719

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0051705525619612

> <JCHEM_PKA_STRONGEST_BASIC>
8.121706488068622

> <JCHEM_POLAR_SURFACE_AREA>
161.45000000000002

> <JCHEM_REFRACTIVITY>
151.2682

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
8-{9-benzyl-1,4,7-trihydroxy-6,6-dimethyl-10-oxo-3H,9H,12H,13H,14H,14aH-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}-3-oxooctan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000  16.417   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  15.647   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334  14.107   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.667  16.417   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001  15.647   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  14.107   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  16.417   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.335  17.957   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.668  15.647   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  16.417   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  15.647   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  16.417   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  15.647   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  16.417   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      14.670  15.647   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      15.440  14.313   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      14.670  12.979   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      16.980  14.313   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.011  13.169   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.418  13.795   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.257  15.327   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      17.750  15.647   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      19.084  16.417   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      20.418  15.647   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      19.084  17.957   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.418  18.727   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.752  17.957   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.085  18.727   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.419  17.957   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.419  16.417   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.085  15.647   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.752  16.417   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      17.750  18.727   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      16.980  20.060   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      17.750  21.394   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      15.440  20.060   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.708  21.577   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.993  20.587   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      14.670  18.727   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      13.337  17.957   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.003  18.727   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   40                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   25   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40                                                       
CONECT   40   39   14   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

View in JSmol

Synonyms

Value	Source
8-{9-benzyl-1,4,7-trihydroxy-6,6-dimethyl-10-oxo-3H,6H,9H,10H,12H,13H,14H,14ah-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}-3-oxooctan-2-yl acetic acid	Generator

Chemical Formula

C₃₀H₄₂N₄O₇

Average Mass

570.6870 Da

Monoisotopic Mass

570.30535 Da

IUPAC Name

8-{9-benzyl-1,4,7-trihydroxy-6,6-dimethyl-10-oxo-3H,6H,9H,10H,12H,13H,14H,14aH-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}-3-oxooctan-2-yl acetate

Traditional Name

8-{9-benzyl-1,4,7-trihydroxy-6,6-dimethyl-10-oxo-3H,9H,12H,13H,14H,14aH-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}-3-oxooctan-2-yl acetate

CAS Registry Number

Not Available

SMILES

CC(OC(C)=O)C(=O)CCCCCC1N=C(O)C2CCCN2C(=O)C(CC2=CC=CC=C2)N=C(O)C(C)(C)N=C1O

InChI Identifier

InChI=1S/C30H42N4O7/c1-19(41-20(2)35)25(36)16-10-6-9-14-22-26(37)33-30(3,4)29(40)32-23(18-21-12-7-5-8-13-21)28(39)34-17-11-15-24(34)27(38)31-22/h5,7-8,12-13,19,22-24H,6,9-11,14-18H2,1-4H3,(H,31,38)(H,32,40)(H,33,37)

InChI Key

DGYUADDUGZTHSO-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 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
Alpha-acyloxy ketone
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Carboxylic acid ester
Ketone
Lactam
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organonitrogen 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	1.28	ChemAxon
pKa (Strongest Acidic)	-1	ChemAxon
pKa (Strongest Basic)	8.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	161.45 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	151.27 m³·mol⁻¹	ChemAxon
Polarizability	61.15 Å³	ChemAxon
Number of Rings	3	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

20128629

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20832520

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-{9-benzyl-1,4,7-trihydroxy-6,6-dimethyl-10-oxo-3h,9h,12h,13h,14h,14ah-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}-3-oxooctan-2-yl acetate (NP0260407)

MOL for NP0260407 (8-{9-benzyl-1,4,7-trihydroxy-6,6-dimethyl-10-oxo-3h,9h,12h,13h,14h,14ah-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}-3-oxooctan-2-yl acetate)

3D MOL for NP0260407 (8-{9-benzyl-1,4,7-trihydroxy-6,6-dimethyl-10-oxo-3h,9h,12h,13h,14h,14ah-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}-3-oxooctan-2-yl acetate)

3D SDF for NP0260407 (8-{9-benzyl-1,4,7-trihydroxy-6,6-dimethyl-10-oxo-3h,9h,12h,13h,14h,14ah-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}-3-oxooctan-2-yl acetate)

3D-SDF for NP0260407 (8-{9-benzyl-1,4,7-trihydroxy-6,6-dimethyl-10-oxo-3h,9h,12h,13h,14h,14ah-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}-3-oxooctan-2-yl acetate)

PDB for NP0260407 (8-{9-benzyl-1,4,7-trihydroxy-6,6-dimethyl-10-oxo-3h,9h,12h,13h,14h,14ah-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}-3-oxooctan-2-yl acetate)

3D PDB for NP0260407 (8-{9-benzyl-1,4,7-trihydroxy-6,6-dimethyl-10-oxo-3h,9h,12h,13h,14h,14ah-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}-3-oxooctan-2-yl acetate)

SMILES for NP0260407 (8-{9-benzyl-1,4,7-trihydroxy-6,6-dimethyl-10-oxo-3h,9h,12h,13h,14h,14ah-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}-3-oxooctan-2-yl acetate)

INCHI for NP0260407 (8-{9-benzyl-1,4,7-trihydroxy-6,6-dimethyl-10-oxo-3h,9h,12h,13h,14h,14ah-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}-3-oxooctan-2-yl acetate)

Structure for NP0260407 (8-{9-benzyl-1,4,7-trihydroxy-6,6-dimethyl-10-oxo-3h,9h,12h,13h,14h,14ah-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}-3-oxooctan-2-yl acetate)

3D Structure for NP0260407 (8-{9-benzyl-1,4,7-trihydroxy-6,6-dimethyl-10-oxo-3h,9h,12h,13h,14h,14ah-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}-3-oxooctan-2-yl acetate)