[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-(3,5-dihydroxybenzoyl)oxy-1H-pyrrole-2-carboxylate
PubChem CID: 11968444
Connections displayed (default: 10).
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| Topological Polar Surface Area | 199.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 609.0 |
| 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] 5-(3,5-dihydroxybenzoyl)oxy-1H-pyrrole-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C18H19NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KHMPAZVBLKWNJU-YYZLIPTLSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.25 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.184 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-(3,5-dihydroxybenzoyl)oxy-1H-pyrrole-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 425.096 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 425.096 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 425.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1604785333333343 |
| Inchi | InChI=1S/C18H19NO11/c20-6-11-13(23)14(24)15(25)18(28-11)30-17(27)10-1-2-12(19-10)29-16(26)7-3-8(21)5-9(22)4-7/h1-5,11,13-15,18-25H,6H2/t11-,13-,14+,15-,18+/m1/s1 |
| Smiles | C1=C(NC(=C1)OC(=O)C2=CC(=CC(=C2)O)O)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Ebracteolata (Plant) Rel Props:Source_db:cmaup_ingredients