(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 57325811
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 267.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -3.7 |
| Molecular Formula | C27H42O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PSQITMLVTRISAW-DIINDGIOSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -1.551 |
| Rotatable Bond Count | 11.0 |
| Logd | -2.043 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.242 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 638.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8307282909090946 |
| Inchi | InChI=1S/C27H42O17/c1-10-16(30)19(33)22(36)27(41-10)44-24-18(32)15(9-40-25-21(35)20(34)17(31)14(8-28)42-25)43-26(23(24)37)39-6-5-11-3-4-12(29)13(7-11)38-2/h3-4,7,10,14-37H,5-6,8-9H2,1-2H3/t10-,14+,15+,16-,17+,18+,19+,20-,21+,22+,23+,24-,25+,26+,27-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients