Hiptagin
PubChem CID: 54037230
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| Compound Synonyms | Hiptagin, NS00094125 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 318.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | [O-][N+]=O)CCC=O)O[C@@H]O[C@H]COC=O)CC[N+]=O)[O-])))))))[C@H][C@@H][C@H]6OC=O)CC[N+]=O)[O-])))))))O))OC=O)CC[N+]=O)[O-] |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Tetracarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 966.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-4-hydroxy-3,5,6-tris(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H24N4O18 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LJVCXBYIAUSOIN-PRNPZUBZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7777777777777778 |
| Logs | -2.521 |
| Rotatable Bond Count | 17.0 |
| Logd | 0.502 |
| Synonyms | hiptagin |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)OC, CC(=O)O[C@@H](C)OC, CO, COC(C)=O, C[N+](=O)[O-] |
| Compound Name | Hiptagin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.109 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.109 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 584.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -1.440980000000002 |
| Inchi | InChI=1S/C18H24N4O18/c23-11(1-5-19(28)29)36-9-10-16(38-12(24)2-6-20(30)31)15(27)17(39-13(25)3-7-21(32)33)18(37-10)40-14(26)4-8-22(34)35/h10,15-18,27H,1-9H2/t10-,15+,16-,17-,18+/m1/s1 |
| Smiles | C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)CC[N+](=O)[O-])OC(=O)CC[N+](=O)[O-])O)OC(=O)CC[N+](=O)[O-] |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
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