(4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)-2-ethoxy-ethoxy]-2-oxo-ethyl]-5-ethylidene-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4H-pyran-3-carboxylic acid
PubChem CID: 6476721
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| Compound Synonyms | (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)-2-ethoxy-ethoxy]-2-oxo-ethyl]-5-ethylidene-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4H-pyran-3-carboxylic acid, 2H-Pyran-4-acetic acid, 5-carboxy-3-ethylidene-2-(D-glucopyranosyloxy)-3,4-dihydro-, 2-(3,4-dihydroxyphenyl)-2-ethoxyethyl ester, (2S,3Z,4S)- |
|---|---|
| Topological Polar Surface Area | 222.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 921.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)-2-ethoxyethoxy]-2-oxoethyl]-5-ethylidene-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C26H34O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FLJQUNOIHGJLJL-RTYBPYBCSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -1.661 |
| Rotatable Bond Count | 12.0 |
| Logd | -0.058 |
| Compound Name | (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)-2-ethoxy-ethoxy]-2-oxo-ethyl]-5-ethylidene-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4H-pyran-3-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.195 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 570.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0789728000000016 |
| Inchi | InChI=1S/C26H34O14/c1-3-13-14(8-20(30)37-11-19(36-4-2)12-5-6-16(28)17(29)7-12)15(24(34)35)10-38-25(13)40-26-23(33)22(32)21(31)18(9-27)39-26/h3,5-7,10,14,18-19,21-23,25-29,31-33H,4,8-9,11H2,1-2H3,(H,34,35)/b13-3-/t14-,18+,19?,21+,22-,23+,25-,26?/m0/s1 |
| Smiles | CCOC(COC(=O)C[C@@H]\1C(=CO[C@H](/C1=C\C)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)C3=CC(=C(C=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligustrum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients