(2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5S,6R,10S)-7-[[(2S,3S,4S)-3,4-dihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162951622
Connections displayed (default: 10).
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| Topological Polar Surface Area | 200.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 735.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5S,6R,10S)-7-[[(2S,3S,4S)-3,4-dihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -4.2 |
| Molecular Formula | C20H30O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IMEGVKSWPUMUQL-FQCVRPRWSA-N |
| Fcsp3 | 0.9 |
| Logs | -1.09 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.235 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5S,6R,10S)-7-[[(2S,3S,4S)-3,4-dihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 478.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.26082859999999963 |
| Inchi | InChI=1S/C20H30O13/c21-3-8-12(24)14(26)15(27)20(31-8)33-18-10-9(13(25)17-16(10)32-17)6(4-29-18)5-30-19-11(23)7(22)1-2-28-19/h4,7-27H,1-3,5H2/t7-,8+,9-,10+,11-,12+,13-,14-,15+,16+,17-,18-,19-,20-/m0/s1 |
| Smiles | C1CO[C@H]([C@H]([C@H]1O)O)OCC2=CO[C@H]([C@@H]3[C@H]2[C@@H]([C@H]4[C@@H]3O4)O)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 Datura Inoxia (Plant) Rel Props:Source_db:cmaup_ingredients