NP-MRD: Showing NP-Card for (9s)-9-[(2s)-butan-2-yl]-1,4,7-trihydroxy-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one (NP0201053)

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Record Information

Version

2.0

Created at

2022-09-04 20:01:43 UTC

Updated at

2022-09-04 20:01:43 UTC

NP-MRD ID

NP0201053

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(9s)-9-[(2s)-butan-2-yl]-1,4,7-trihydroxy-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one

Description

(9S)-9-[(2S)-butan-2-yl]-1,4,7-trihydroxy-6-[(1-methoxy-1H-indol-3-yl)methyl]-3-(6-oxooctyl)-3H,6H,9H,10H,12H,13H,14H,15H,15aH-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one 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 (9S)-9-[(2S)-butan-2-yl]-1,4,7-trihydroxy-6-[(1-methoxy-1H-indol-3-yl)methyl]-3-(6-oxooctyl)-3H,6H,9H,10H,12H,13H,14H,15H,15aH-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042222012D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309042222012D          

 45 48  0  0  1  0            999 V2000
    0.0000    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.9533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3177    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802    6.9533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5092    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947    8.1908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5092    8.6033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2237    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5092    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802    8.6033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802   10.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6632   10.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8347   11.6399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5884   11.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747   12.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1203   12.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9487   12.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1641   13.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5510   12.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226   11.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   11.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  4  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 32 42  1  0  0  0  0
 37 42  1  0  0  0  0
 43 30  1  4  0  0  0
 43 44  2  0  0  0  0
 10 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0201053

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1N=C(O)C(CC2=CN(OC)C3=CC=CC=C23)N=C(O)C(CCCCCC(=O)CC)N=C(O)C2CCCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26?,27?,29?,30-/m0/s1

> <INCHI_KEY>
JWOGUUIOCYMBPV-BUXQYSNQSA-N

> <FORMULA>
C34H49N5O6

> <MOLECULAR_WEIGHT>
623.795

> <EXACT_MASS>
623.368284318

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
69.68738084193345

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9S)-9-[(2S)-butan-2-yl]-1,4,7-trihydroxy-6-[(1-methoxy-1H-indol-3-yl)methyl]-3-(6-oxooctyl)-3H,6H,9H,10H,12H,13H,14H,15H,15aH-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one

> <JCHEM_LOGP>
3.566674833229478

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.007510812637174

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4837456000187785

> <JCHEM_PKA_STRONGEST_BASIC>
6.179197237522729

> <JCHEM_POLAR_SURFACE_AREA>
149.31

> <JCHEM_REFRACTIVITY>
172.77589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(9S)-9-[(2S)-butan-2-yl]-1,4,7-trihydroxy-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-3H,6H,9H,12H,13H,14H,15H,15aH-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000  13.749   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  12.979   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  13.749   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667  15.289   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001  12.979   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  13.749   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  12.979   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  13.749   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  12.979   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  13.749   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      12.003  12.979   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      12.773  11.646   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.003  10.312   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.313  11.646   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.083  10.312   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.623  10.312   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.393  11.646   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.623  12.979   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      15.083  12.979   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      16.417  13.749   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      17.750  12.979   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      16.417  15.289   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.750  16.059   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.084  15.289   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.750  17.599   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.417  18.369   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      15.083  16.059   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      14.313  17.393   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      15.083  18.727   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.773  17.393   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003  18.727   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.773  20.060   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.305  20.221   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      14.625  21.728   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0      16.032  22.354   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      16.193  23.886   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.291  22.498   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.971  24.004   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.506  24.480   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.362  23.450   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.682  21.943   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.147  21.467   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      12.003  16.059   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      10.669  15.289   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.336  16.059   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                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   44                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   22   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   43                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   42                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   32   37                                                  
CONECT   43   30   44                                                       
CONECT   44   43   10   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₉N₅O₆

Average Mass

623.7950 Da

Monoisotopic Mass

623.36828 Da

IUPAC Name

(9S)-9-[(2S)-butan-2-yl]-1,4,7-trihydroxy-6-[(1-methoxy-1H-indol-3-yl)methyl]-3-(6-oxooctyl)-3H,6H,9H,10H,12H,13H,14H,15H,15aH-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one

Traditional Name

(9S)-9-[(2S)-butan-2-yl]-1,4,7-trihydroxy-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-3H,6H,9H,12H,13H,14H,15H,15aH-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1N=C(O)C(CC2=CN(OC)C3=CC=CC=C23)N=C(O)C(CCCCCC(=O)CC)N=C(O)C2CCCCN2C1=O

InChI Identifier

InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26?,27?,29?,30-/m0/s1

InChI Key

JWOGUUIOCYMBPV-BUXQYSNQSA-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
3-alkylindole
Indole
Indole or derivatives
Piperidine
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Tertiary carboxylic acid amide
Lactam
Ketone
Carboxamide group
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	3.57	ChemAxon
pKa (Strongest Acidic)	1.48	ChemAxon
pKa (Strongest Basic)	6.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	149.31 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	172.78 m³·mol⁻¹	ChemAxon
Polarizability	69.69 Å³	ChemAxon
Number of Rings	4	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

4477733

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319434

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (9s)-9-[(2s)-butan-2-yl]-1,4,7-trihydroxy-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one (NP0201053)

MOL for NP0201053 ((9s)-9-[(2s)-butan-2-yl]-1,4,7-trihydroxy-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one)

3D MOL for NP0201053 ((9s)-9-[(2s)-butan-2-yl]-1,4,7-trihydroxy-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one)

3D SDF for NP0201053 ((9s)-9-[(2s)-butan-2-yl]-1,4,7-trihydroxy-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one)

3D-SDF for NP0201053 ((9s)-9-[(2s)-butan-2-yl]-1,4,7-trihydroxy-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one)

PDB for NP0201053 ((9s)-9-[(2s)-butan-2-yl]-1,4,7-trihydroxy-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one)

3D PDB for NP0201053 ((9s)-9-[(2s)-butan-2-yl]-1,4,7-trihydroxy-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one)

SMILES for NP0201053 ((9s)-9-[(2s)-butan-2-yl]-1,4,7-trihydroxy-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one)

INCHI for NP0201053 ((9s)-9-[(2s)-butan-2-yl]-1,4,7-trihydroxy-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one)

Structure for NP0201053 ((9s)-9-[(2s)-butan-2-yl]-1,4,7-trihydroxy-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one)

3D Structure for NP0201053 ((9s)-9-[(2s)-butan-2-yl]-1,4,7-trihydroxy-6-[(1-methoxyindol-3-yl)methyl]-3-(6-oxooctyl)-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one)