(2S,3R,4S,5S)-2-[(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxyoxane-3,4,5-triol
PubChem CID: 57325810
Connections displayed (default: 10).
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| Topological Polar Surface Area | 247.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 823.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2S,3R,4S,5S)-2-[(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -3.1 |
| Molecular Formula | C26H40O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IAANPVYFEGUURA-LNQUZLCYSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -1.878 |
| Rotatable Bond Count | 10.0 |
| Logd | -1.483 |
| Compound Name | (2S,3R,4S,5S)-2-[(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.232 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 608.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1059722857142893 |
| Inchi | InChI=1S/C26H40O16/c1-10-16(30)19(33)23(42-24-20(34)17(31)13(29)9-38-24)26(39-10)41-22-18(32)15(8-27)40-25(21(22)35)37-6-5-11-3-4-12(28)14(7-11)36-2/h3-4,7,10,13,15-35H,5-6,8-9H2,1-2H3/t10-,13-,15+,16-,17-,18+,19+,20+,21+,22-,23+,24-,25+,26-/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)O)O[C@H]4[C@@H]([C@H]([C@H](CO4)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