(6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxyoct-7-enoic acid
PubChem CID: 11114751
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 275.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 848.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxyoct-7-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -4.5 |
| Molecular Formula | C25H42O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WHIYEEOTOKLQHR-IUPWCWCHSA-N |
| Fcsp3 | 0.88 |
| Logs | -1.129 |
| Rotatable Bond Count | 14.0 |
| Logd | -1.787 |
| Compound Name | (6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxyoct-7-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.242 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 614.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.09591719999999715 |
| Inchi | InChI=1S/C25H42O17/c1-2-10(5-3-4-6-14(28)29)39-25-22(19(34)16(31)12(7-26)40-25)42-24-21(36)18(33)17(32)13(41-24)9-38-23-20(35)15(30)11(27)8-37-23/h2,10-13,15-27,30-36H,1,3-9H2,(H,28,29)/t10-,11+,12+,13+,15-,16+,17+,18-,19-,20+,21+,22+,23-,24-,25+/m0/s1 |
| Smiles | C=C[C@@H](CCCCC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)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)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acanthus Ilicifolius (Plant) Rel Props:Source_db:cmaup_ingredients