NP-MRD: Showing NP-Card for 9-(1-hydroxyethyl)-6-(1h-indol-3-ylmethyl)-18-isopropyl-12-methyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol (NP0303264)

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Record Information

Version

2.0

Created at

2022-09-10 17:28:57 UTC

Updated at

2022-09-10 17:28:57 UTC

NP-MRD ID

NP0303264

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-(1-hydroxyethyl)-6-(1h-indol-3-ylmethyl)-18-isopropyl-12-methyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol

Description

9-(1-Hydroxyethyl)-6-[(1H-indol-3-yl)methyl]-12-methyl-3,15-bis(2-methylpropyl)-18-(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Based on a literature review very few articles have been published on 9-(1-hydroxyethyl)-6-[(1H-indol-3-yl)methyl]-12-methyl-3,15-bis(2-methylpropyl)-18-(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102219282D          

 53 55  0  0  0  0            999 V2000
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 52 53  1  0  0  0  0
M  END

     RDKit          3D

109111  0  0  0  0  0  0  0  0999 V2000
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    6.4151    2.2595   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7527    3.6602    0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254    5.5707    1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    1.7781    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636    1.9445    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8311    3.3032    2.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
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 49106  1  0
 50107  1  0
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 53109  1  0
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 45100  1  0
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 45102  1  0
 46103  1  0
 46104  1  0
 46105  1  0
 24 76  1  1
 25 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
M  END


  Mrv1652309102219282D          

 53 55  0  0  0  0            999 V2000
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   -1.6587    4.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8531    5.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1448    5.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5736    5.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5860    6.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2818    5.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9345    5.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8237    6.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6979    5.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3505    5.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8924    7.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4764    7.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8086    4.5646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6101    4.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1802    4.9653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8414    3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6429    3.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8743    2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2130    3.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2713    2.9808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6181    2.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4398    2.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1432    1.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3215    1.6316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9525    0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4070    0.2052    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 19  1  0  0  0  0
 14 19  1  0  0  0  0
 20  9  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 23  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 30  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 40 35  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 47 43  1  4  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 51 50  1  4  0  0  0
 51 52  2  0  0  0  0
  5 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0303264

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1N=C(O)C(CC2=CNC3=CC=CC=C23)N=C(O)C(N=C(O)C(C)N=C(O)C(CC(C)C)N=C(O)C(N=C(O)CN=C1O)C(C)C)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C37H56N8O8/c1-18(2)13-26-33(49)39-17-29(47)44-30(20(5)6)36(52)42-27(14-19(3)4)34(50)40-21(7)32(48)45-31(22(8)46)37(53)43-28(35(51)41-26)15-23-16-38-25-12-10-9-11-24(23)25/h9-12,16,18-22,26-28,30-31,38,46H,13-15,17H2,1-8H3,(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,53)(H,44,47)(H,45,48)

> <INCHI_KEY>
MTVNSUHXQHDCGQ-UHFFFAOYSA-N

> <FORMULA>
C37H56N8O8

> <MOLECULAR_WEIGHT>
740.903

> <EXACT_MASS>
740.422110795

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
78.60343328514092

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(1-hydroxyethyl)-6-[(1H-indol-3-yl)methyl]-12-methyl-3,15-bis(2-methylpropyl)-18-(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol

> <JCHEM_LOGP>
5.663663223168742

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.4008749438678514

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.575003173044312

> <JCHEM_PKA_STRONGEST_BASIC>
2.968836080688954

> <JCHEM_POLAR_SURFACE_AREA>
264.1499999999999

> <JCHEM_REFRACTIVITY>
198.2506000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
9-(1-hydroxyethyl)-6-(1H-indol-3-ylmethyl)-18-isopropyl-12-methyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0     -11.271  -0.994   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.734  -1.086   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.045  -2.464   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.885   0.199   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.574   1.576   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -8.726   2.861   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -7.219   2.541   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.743   1.077   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.189   3.686   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.683   3.366   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.207   1.901   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.112   0.655   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -4.207  -0.591   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.742  -0.115   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.408  -0.885   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.075  -0.115   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.075   1.425   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.408   2.195   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.742   1.425   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -6.665   5.150   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -5.475   6.128   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.033   5.587   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.728   7.648   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.538   8.626   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.790  10.145   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.096   8.085   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      -7.169   8.189   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -7.192   9.729   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.870  10.518   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -8.537  10.479   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.560  12.018   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -9.859   9.689   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0     -11.078  10.631   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -10.871  12.157   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -12.503  10.047   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -13.721  10.989   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -13.514  12.515   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -14.732  13.457   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -12.089  13.099   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0     -12.709   8.521   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0     -14.205   8.156   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -15.270   9.269   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -14.637   6.677   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -16.133   6.312   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -16.565   4.834   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -17.198   7.425   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0     -13.573   5.564   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0     -14.220   4.167   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -15.754   4.029   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -13.334   2.908   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0     -11.800   3.046   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0     -11.111   1.668   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -11.960   0.383   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   52                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   11   14                                                  
CONECT   20    9   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   47                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   43   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51    5   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₆N₈O₈

Average Mass

740.9030 Da

Monoisotopic Mass

740.42211 Da

IUPAC Name

9-(1-hydroxyethyl)-6-[(1H-indol-3-yl)methyl]-12-methyl-3,15-bis(2-methylpropyl)-18-(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol

Traditional Name

9-(1-hydroxyethyl)-6-(1H-indol-3-ylmethyl)-18-isopropyl-12-methyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol

CAS Registry Number

Not Available

SMILES

CC(C)CC1N=C(O)C(CC2=CNC3=CC=CC=C23)N=C(O)C(N=C(O)C(C)N=C(O)C(CC(C)C)N=C(O)C(N=C(O)CN=C1O)C(C)C)C(C)O

InChI Identifier

InChI=1S/C37H56N8O8/c1-18(2)13-26-33(49)39-17-29(47)44-30(20(5)6)36(52)42-27(14-19(3)4)34(50)40-21(7)32(48)45-31(22(8)46)37(53)43-28(35(51)41-26)15-23-16-38-25-12-10-9-11-24(23)25/h9-12,16,18-22,26-28,30-31,38,46H,13-15,17H2,1-8H3,(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,53)(H,44,47)(H,45,48)

InChI Key

MTVNSUHXQHDCGQ-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
3-alkylindole
Indole
Indole or derivatives
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Cyclic carboximidic acid
Secondary alcohol
Polyol
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen 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	5.66	ChemAxon
pKa (Strongest Acidic)	1.58	ChemAxon
pKa (Strongest Basic)	2.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	264.15 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	198.25 m³·mol⁻¹	ChemAxon
Polarizability	78.6 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

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

162941555

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-(1-hydroxyethyl)-6-(1h-indol-3-ylmethyl)-18-isopropyl-12-methyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol (NP0303264)

MOL for NP0303264 (9-(1-hydroxyethyl)-6-(1h-indol-3-ylmethyl)-18-isopropyl-12-methyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

3D MOL for NP0303264 (9-(1-hydroxyethyl)-6-(1h-indol-3-ylmethyl)-18-isopropyl-12-methyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

3D SDF for NP0303264 (9-(1-hydroxyethyl)-6-(1h-indol-3-ylmethyl)-18-isopropyl-12-methyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

3D-SDF for NP0303264 (9-(1-hydroxyethyl)-6-(1h-indol-3-ylmethyl)-18-isopropyl-12-methyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

PDB for NP0303264 (9-(1-hydroxyethyl)-6-(1h-indol-3-ylmethyl)-18-isopropyl-12-methyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

3D PDB for NP0303264 (9-(1-hydroxyethyl)-6-(1h-indol-3-ylmethyl)-18-isopropyl-12-methyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

SMILES for NP0303264 (9-(1-hydroxyethyl)-6-(1h-indol-3-ylmethyl)-18-isopropyl-12-methyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

INCHI for NP0303264 (9-(1-hydroxyethyl)-6-(1h-indol-3-ylmethyl)-18-isopropyl-12-methyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

Structure for NP0303264 (9-(1-hydroxyethyl)-6-(1h-indol-3-ylmethyl)-18-isopropyl-12-methyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

3D Structure for NP0303264 (9-(1-hydroxyethyl)-6-(1h-indol-3-ylmethyl)-18-isopropyl-12-methyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)