methyl (4S,5E,6S)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-ethylidene-4-[2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-4H-pyran-3-carboxylate
PubChem CID: 46881060
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| Compound Synonyms | CHEMBL1076871 |
|---|---|
| Topological Polar Surface Area | 261.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | methyl (4S,5E,6S)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-ethylidene-4-[2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-4H-pyran-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C31H42O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CUXXJIBDJZAJME-ISTBFYRGSA-N |
| Fcsp3 | 0.6129032258064516 |
| Logs | -2.375 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.736 |
| Compound Name | methyl (4S,5E,6S)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-ethylidene-4-[2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-4H-pyran-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 686.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 686.242 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 686.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.9112920000000007 |
| Inchi | InChI=1S/C31H42O17/c1-3-16-17(10-21(35)44-15-6-4-14(5-7-15)8-9-32)18(28(41)42-2)13-43-29(16)48-31-26(40)27(23(37)20(12-34)46-31)47-30-25(39)24(38)22(36)19(11-33)45-30/h3-7,13,17,19-20,22-27,29-34,36-40H,8-12H2,1-2H3/b16-3+/t17-,19+,20+,22+,23+,24-,25+,26+,27-,29-,30-,31-/m0/s1 |
| Smiles | C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C(=O)OC)CC(=O)OC4=CC=C(C=C4)CCO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fraxinus Excelsior (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all