[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1H-pyrrole-2-carboxylate
PubChem CID: 11972304
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| Topological Polar Surface Area | 132.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 326.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1H-pyrrole-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | -1.2 |
| Molecular Formula | C11H15NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SRISYSKLZKMYAV-DZEUPHNYSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -0.811 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.654 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1H-pyrrole-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 273.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 273.085 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 273.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6899310421052625 |
| Inchi | InChI=1S/C11H15NO7/c13-4-6-7(14)8(15)9(16)11(18-6)19-10(17)5-2-1-3-12-5/h1-3,6-9,11-16H,4H2/t6-,7-,8+,9-,11+/m1/s1 |
| Smiles | C1=CNC(=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brachystemma Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients