NP-MRD: Showing NP-Card for 14-(1-hydroxyethyl)-4,11,17-triisopropyl-6,19-dithia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1⁵,⁸]docosa-1(20),2,5(22),7,9,12,15,18(21)-octaene-2,9,12,15-tetrol (NP0253549)

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Record Information

Version

2.0

Created at

2022-09-07 17:27:03 UTC

Updated at

2022-09-07 17:27:03 UTC

NP-MRD ID

NP0253549

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-(1-hydroxyethyl)-4,11,17-triisopropyl-6,19-dithia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1⁵,⁸]docosa-1(20),2,5(22),7,9,12,15,18(21)-octaene-2,9,12,15-tetrol

Description

14-(1-Hydroxyethyl)-4,11,17-tris(propan-2-yl)-6,19-dithia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1⁵,⁸]Docosa-1(20),2,5(22),7,9,12,15,18(21)-octaene-2,9,12,15-tetrol belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 14-(1-hydroxyethyl)-4,11,17-triisopropyl-6,19-dithia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1⁵,⁸]docosa-1(20),2,5(22),7,9,12,15,18(21)-octaene-2,9,12,15-tetrol is found in Lissoclinum bistratum. 14-(1-Hydroxyethyl)-4,11,17-tris(propan-2-yl)-6,19-dithia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1⁵,⁸]Docosa-1(20),2,5(22),7,9,12,15,18(21)-octaene-2,9,12,15-tetrol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004201506402D          

 38 40  0  0  0  0            999 V2000
    8.2742   -4.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674   -3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9785   -3.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5496   -3.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5428   -2.7109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2539   -2.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9717   -2.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2471   -1.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7941   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3757   -0.1389    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5225   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5293   -1.0610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047    0.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0936   -0.2477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3758    0.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3690    0.9839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6647   -0.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8564   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497   -0.8124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604   -1.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6715   -1.0844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9672   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6850   -2.7344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918   -3.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807   -3.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4096   -3.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1207   -3.5476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8385   -3.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8453   -4.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4164   -4.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1342   -5.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053   -5.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561   -2.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629   -3.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383   -2.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7979    0.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5090    1.4139    0.0000 C   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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  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
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 13 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END


  Mrv1533004201506402D          

 38 40  0  0  0  0            999 V2000
    8.2742   -4.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674   -3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9785   -3.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5496   -3.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5428   -2.7109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2539   -2.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9717   -2.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2471   -1.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7941   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3757   -0.1389    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5225   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5293   -1.0610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047    0.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0936   -0.2477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3758    0.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3690    0.9839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6647   -0.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8564   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497   -0.8124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604   -1.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6715   -1.0844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9672   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6850   -2.7344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918   -3.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807   -3.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4096   -3.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1207   -3.5476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8385   -3.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8453   -4.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4164   -4.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1342   -5.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053   -5.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561   -2.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629   -3.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383   -2.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7979    0.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5090    1.4139    0.0000 C   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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  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
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 13 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0253549

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1NC(=O)C(NC(=O)C(NC(=O)C2=CSC(=N2)C(NC(=O)C2=CSC1=N2)C(C)C)C(C)C)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C25H36N6O5S2/c1-10(2)16-22(35)31-19(13(7)32)23(36)30-18(12(5)6)25-27-15(9-38-25)21(34)29-17(11(3)4)24-26-14(8-37-24)20(33)28-16/h8-13,16-19,32H,1-7H3,(H,28,33)(H,29,34)(H,30,36)(H,31,35)

> <INCHI_KEY>
QYWGBWCDPYJCGC-UHFFFAOYSA-N

> <FORMULA>
C25H36N6O5S2

> <MOLECULAR_WEIGHT>
564.72

> <EXACT_MASS>
564.218860631

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
59.03824691700373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(1-hydroxyethyl)-4,11,17-tris(propan-2-yl)-6,19-dithia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1⁵,⁸]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.9298392826666673

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.357578201229513

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.799937318905

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8386964049660083

> <JCHEM_POLAR_SURFACE_AREA>
162.41

> <JCHEM_REFRACTIVITY>
142.0341

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(1-hydroxyethyl)-4,11,17-triisopropyl-6,19-dithia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1⁵,⁸]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      15.445  -8.899   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.432  -7.359   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.760  -6.578   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.093  -6.600   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      14.080  -5.060   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      15.407  -4.279   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      16.747  -5.039   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      15.395  -2.740   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.416  -1.587   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      15.635  -0.259   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0      14.042  -0.441   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      14.055  -1.981   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      12.702   0.318   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      11.375  -0.462   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      10.035   0.297   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.022   1.837   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.707  -0.484   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.199  -0.176   0.000  0.00  0.00           C+0
HETATM   19  S   UNK     0       6.439  -1.516   0.000  0.00  0.00           S+0
HETATM   20  C   UNK     0       7.393  -2.805   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       8.720  -2.024   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       7.405  -4.345   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       8.745  -5.104   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       8.758  -6.644   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.431  -7.425   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.098  -7.403   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      11.425  -6.622   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      12.765  -7.381   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.778  -8.921   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.111  -8.943   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.451  -9.702   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.783  -9.724   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.078  -5.126   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.091  -6.666   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.738  -4.367   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.689   1.858   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.349   2.617   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.017   2.639   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   28                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    8                                                       
CONECT   13   11   14   36                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   17                                                       
CONECT   22   20   23   33                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27    4   29                                                  
CONECT   29   28                                                            
CONECT   30   26   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   22   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   13   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₆N₆O₅S₂

Average Mass

564.7200 Da

Monoisotopic Mass

564.21886 Da

IUPAC Name

14-(1-hydroxyethyl)-4,11,17-tris(propan-2-yl)-6,19-dithia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1⁵,⁸]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone

Traditional Name

14-(1-hydroxyethyl)-4,11,17-triisopropyl-6,19-dithia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1⁵,⁸]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone

CAS Registry Number

Not Available

SMILES

CC(C)C1NC(=O)C(NC(=O)C(NC(=O)C2=CSC(=N2)C(NC(=O)C2=CSC1=N2)C(C)C)C(C)C)C(C)O

InChI Identifier

InChI=1S/C25H36N6O5S2/c1-10(2)16-22(35)31-19(13(7)32)23(36)30-18(12(5)6)25-27-15(9-38-25)21(34)29-17(11(3)4)24-26-14(8-37-24)20(33)28-16/h8-13,16-19,32H,1-7H3,(H,28,33)(H,29,34)(H,30,36)(H,31,35)

InChI Key

QYWGBWCDPYJCGC-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lissoclinum bistratum	LOTUS Database	35616633

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

Alpha-dipeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
2-heteroaryl carboxamide
Thiazolecarboxylic acid or derivatives
Azole
Heteroaromatic compound
Thiazole
Carboxamide group
Lactam
Secondary alcohol
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Alcohol
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	1.2	ALOGPS
logP	1.93	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.8	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.41 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	142.03 m³·mol⁻¹	ChemAxon
Polarizability	59.04 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

5246793

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 14-(1-hydroxyethyl)-4,11,17-triisopropyl-6,19-dithia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1⁵,⁸]docosa-1(20),2,5(22),7,9,12,15,18(21)-octaene-2,9,12,15-tetrol (NP0253549)

MOL for NP0253549 (14-(1-hydroxyethyl)-4,11,17-triisopropyl-6,19-dithia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1⁵,⁸]docosa-1(20),2,5(22),7,9,12,15,18(21)-octaene-2,9,12,15-tetrol)

3D MOL for NP0253549 (14-(1-hydroxyethyl)-4,11,17-triisopropyl-6,19-dithia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1⁵,⁸]docosa-1(20),2,5(22),7,9,12,15,18(21)-octaene-2,9,12,15-tetrol)

3D SDF for NP0253549 (14-(1-hydroxyethyl)-4,11,17-triisopropyl-6,19-dithia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1⁵,⁸]docosa-1(20),2,5(22),7,9,12,15,18(21)-octaene-2,9,12,15-tetrol)

3D-SDF for NP0253549 (14-(1-hydroxyethyl)-4,11,17-triisopropyl-6,19-dithia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1⁵,⁸]docosa-1(20),2,5(22),7,9,12,15,18(21)-octaene-2,9,12,15-tetrol)

PDB for NP0253549 (14-(1-hydroxyethyl)-4,11,17-triisopropyl-6,19-dithia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1⁵,⁸]docosa-1(20),2,5(22),7,9,12,15,18(21)-octaene-2,9,12,15-tetrol)

3D PDB for NP0253549 (14-(1-hydroxyethyl)-4,11,17-triisopropyl-6,19-dithia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1⁵,⁸]docosa-1(20),2,5(22),7,9,12,15,18(21)-octaene-2,9,12,15-tetrol)

SMILES for NP0253549 (14-(1-hydroxyethyl)-4,11,17-triisopropyl-6,19-dithia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1⁵,⁸]docosa-1(20),2,5(22),7,9,12,15,18(21)-octaene-2,9,12,15-tetrol)

INCHI for NP0253549 (14-(1-hydroxyethyl)-4,11,17-triisopropyl-6,19-dithia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1⁵,⁸]docosa-1(20),2,5(22),7,9,12,15,18(21)-octaene-2,9,12,15-tetrol)

Structure for NP0253549 (14-(1-hydroxyethyl)-4,11,17-triisopropyl-6,19-dithia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1⁵,⁸]docosa-1(20),2,5(22),7,9,12,15,18(21)-octaene-2,9,12,15-tetrol)

3D Structure for NP0253549 (14-(1-hydroxyethyl)-4,11,17-triisopropyl-6,19-dithia-3,10,13,16,21,22-hexaazatricyclo[16.2.1.1⁵,⁸]docosa-1(20),2,5(22),7,9,12,15,18(21)-octaene-2,9,12,15-tetrol)