2-(4-hydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-[2-oxo-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
PubChem CID: 11968905
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| Topological Polar Surface Area | 272.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | 2-(4-hydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-[2-oxo-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C30H40O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KUXJXOUSJBCRRS-FQVDFKQVSA-N |
| Fcsp3 | 0.6 |
| Logs | -1.86 |
| Rotatable Bond Count | 13.0 |
| Logd | -0.493 |
| Compound Name | 2-(4-hydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-[2-oxo-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 672.227 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 672.227 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 672.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8481926851063835 |
| Inchi | InChI=1S/C30H40O17/c1-2-15-16(9-20(34)46-29-25(39)23(37)21(35)18(10-31)44-29)17(27(41)42-8-7-13-3-5-14(33)6-4-13)12-43-28(15)47-30-26(40)24(38)22(36)19(11-32)45-30/h2-6,12,16,18-19,21-26,28-33,35-40H,7-11H2,1H3/b15-2+/t16-,18+,19+,21-,22+,23-,24-,25+,26+,28-,29-,30-/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)O)C(=O)OCCC3=CC=C(C=C3)O)CC(=O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syringa Afghanica (Plant) Rel Props:Source_db:cmaup_ingredients