2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid
Formula:C32H18N8O12S4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid is not a drug-like molecule.
| MolName | 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid |
| MolecularFormula | C32H18N8O12S4 |
| Smiles | OS(c1cc2c([nH]3)/N=C(/c(cc4)c5cc4S(O)(=O)=O)\N/C5=N\C(c(cc4)c5cc4S(O)(=O)=O)=N/C5=N\C(c(cc4)c5cc4S(O)(=O)=O)=N/C5=N\c3c2cc1)(=O)=O |
| InChI | InChI=1S/C32H18N8O12S4/c41-53(42,43)13-1-5-17-21(9-13)29-33-25(17)37-30-22-10-14(54(44,45)46)2-6-18(22)27(34-30)39-32-24-12-16(56(50,51)52)4-8-20(24)28(36-32)40-31-23-11-15(55(47,48)49)3-7-19(23)26(35-31)38-29/h1-12H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H |
| InChIK | NUSQOFAKCBLANB-UHFFFAOYSA-N |
| TotalMolweight | 834.803 |
| Molweight | 834.803 |
| MonoisotopicMass | 833.992702 |
| CLogP | -4.4817 |
| CLogS | -3.301 |
| H Acceptors | 20 |
| H Donors | 6 |
| TotalSurfaceArea | 511.71 |
| Relative PSA | 0.5105 |
| PolarSurfaceArea | 352.98 |
| Druglikeness | 0.71254 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.32143 |
| Fragments | 1 |
| Non HAtoms | 56 |
| NonCHAtoms | 24 |
| Electronegative Atoms | 24 |
| Rotatable Bond | 4 |
| Rings Closures | 9 |
| Small Rings | 8 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 27 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 5 |
| AcidicOxygens | 4 |
| StereoCon |
Click to Load Molecule:
1 - 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid | 2 - 2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid
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