Suffruticoside E
PubChem CID: 10031835
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| Compound Synonyms | Suffruticoside E |
|---|---|
| Topological Polar Surface Area | 264.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 896.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | 1-[2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-methoxyphenyl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | -4.3 |
| Molecular Formula | C26H38O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WMSOAFSOTCAHGJ-NIPXIZPYSA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -1.865 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.906 |
| Compound Name | Suffruticoside E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.211 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 622.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.45940841395349086 |
| Inchi | InChI=1S/C26H38O17/c1-9(28)11-4-3-10(37-2)5-13(11)40-26-22(36)23(43-25-21(35)19(33)17(31)14(6-27)41-25)18(32)15(42-26)8-39-24-20(34)16(30)12(29)7-38-24/h3-5,12,14-27,29-36H,6-8H2,1-2H3/t12-,14+,15+,16-,17+,18+,19-,20+,21+,22+,23-,24-,25-,26+/m0/s1 |
| Smiles | CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients