(2R)-2-hydroxy-8,8-dimethyl-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4H-1,4-benzothiazine-3,5-dione
PubChem CID: 163068292
Connections displayed (default: 10).
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| Topological Polar Surface Area | 191.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 734.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R)-2-hydroxy-8,8-dimethyl-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4H-1,4-benzothiazine-3,5-dione |
| Prediction Hob | 0.0 |
| Xlogp | -2.1 |
| Molecular Formula | C17H23NO9S |
| Prediction Swissadme | 0.0 |
| Inchi Key | DHXNDDNJEXEDPM-HWFUTELASA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -1.989 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.134 |
| Compound Name | (2R)-2-hydroxy-8,8-dimethyl-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4H-1,4-benzothiazine-3,5-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 417.109 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 417.109 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 417.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0553032000000004 |
| Inchi | InChI=1S/C17H23NO9S/c1-17(2)6(3-7(20)9-13(17)28-15(25)14(24)18-9)5-26-16-12(23)11(22)10(21)8(4-19)27-16/h3,8,10-12,15-16,19,21-23,25H,4-5H2,1-2H3,(H,18,24)/t8-,10-,11+,12-,15-,16-/m1/s1 |
| Smiles | CC1(C(=CC(=O)C2=C1S[C@H](C(=O)N2)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients