4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoic acid
PubChem CID: 162996572
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 196.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 855.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C28H40O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ISIXBISKILQIOT-WVKQOWSQSA-N |
| Fcsp3 | 0.6071428571428571 |
| Logs | -2.95 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.819 |
| Compound Name | 4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 568.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.830719200000001 |
| Inchi | InChI=1S/C28H40O12/c1-13(2)5-7-15-9-17(26(35)36)10-16(8-6-14(3)4)24(15)39-28-25(22(33)21(32)19(11-29)38-28)40-27-23(34)20(31)18(30)12-37-27/h5-6,9-10,18-23,25,27-34H,7-8,11-12H2,1-4H3,(H,35,36)/t18-,19+,20-,21+,22-,23+,25+,27+,28-/m0/s1 |
| Smiles | CC(=CCC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)CC=C(C)C)C(=O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cirsium Lineare (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Liparis Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients