(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(1-methoxy-3-methyl-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-10-ium-11-yl)phenoxy]oxane-3,4,5-triol
PubChem CID: 102103091
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| Compound Synonyms | CHEMBL3344045 |
|---|---|
| Topological Polar Surface Area | 117.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(1-methoxy-3-methyl-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-10-ium-11-yl)phenoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C25H31N2O7+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | KMNWXNMZIFUOKX-HYOIWIKGSA-N |
| Fcsp3 | 0.48 |
| Logs | -4.224 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.243 |
| Compound Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(1-methoxy-3-methyl-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-10-ium-11-yl)phenoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 471.213 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 471.213 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 471.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4646742352941184 |
| Inchi | InChI=1S/C25H31N2O7/c1-14-11-17-20(18(12-14)32-2)21(27-10-4-3-9-26(17)27)15-5-7-16(8-6-15)33-25-24(31)23(30)22(29)19(13-28)34-25/h5-8,11-12,19,22-25,28-31H,3-4,9-10,13H2,1-2H3/q+1/t19-,22-,23+,24-,25-/m1/s1 |
| Smiles | CC1=CC2=C(C(=C1)OC)C(=[N+]3N2CCCC3)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nigella Sativa (Plant) Rel Props:Source_db:cmaup_ingredients