(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-methyloxane-3,4,5-triol
PubChem CID: 122179012
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3581697 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | RLJNIUWDLJTFJV-DZUWHBGLSA-N |
| Fcsp3 | 0.5384615384615384 |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 36.0 |
| Compound Name | (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.215 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 681.0 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 506.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -3.5182642666666677 |
| Inchi | InChI=1S/C26H34O10/c1-13-22(29)23(30)24(31)26(36-13)35-12-17-16(8-14-4-6-18(27)20(9-14)32-2)11-34-25(17)15-5-7-19(28)21(10-15)33-3/h4-7,9-10,13,16-17,22-31H,8,11-12H2,1-3H3/t13-,16+,17+,22-,23+,24+,25-,26+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H](CO[C@H]2C3=CC(=C(C=C3)O)OC)CC4=CC(=C(C=C4)O)OC)O)O)O |
| Xlogp | 1.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C26H34O10 |
- 1. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients