methyl (1S,2S,3S,7S,9R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,10,12-trioxatricyclo[7.2.1.02,7]dodec-5-ene-6-carboxylate
PubChem CID: 162954209
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 153.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 624.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1S,2S,3S,7S,9R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,10,12-trioxatricyclo[7.2.1.02,7]dodec-5-ene-6-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | -1.9 |
| Molecular Formula | C17H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FDMHZAVPZJENRB-UYPBNMMMSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -1.04 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.065 |
| Compound Name | methyl (1S,2S,3S,7S,9R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,10,12-trioxatricyclo[7.2.1.02,7]dodec-5-ene-6-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 404.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8515816000000003 |
| Inchi | InChI=1S/C17H24O11/c1-23-15(22)7-4-25-16(11-6(7)2-10-24-5-9(11)26-10)28-17-14(21)13(20)12(19)8(3-18)27-17/h4,6,8-14,16-21H,2-3,5H2,1H3/t6-,8-,9-,10-,11+,12-,13+,14-,16+,17-/m1/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]3OC[C@H]2O3)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schefflera Arboricola (Plant) Rel Props:Source_db:cmaup_ingredients