[(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 90676541
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3262772 |
|---|---|
| Topological Polar Surface Area | 254.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C27H34O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GPRGICKQIUUCOG-DCSFWXSNSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -2.027 |
| Rotatable Bond Count | 15.0 |
| Logd | -0.027 |
| Compound Name | [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 630.18 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.18 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 630.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0350314909090934 |
| Inchi | InChI=1S/C27H34O17/c1-12(29)38-10-19-21(35)23(37)24(40-14(3)31)26(41-19)44-27(11-39-13(2)30)25(22(36)18(9-28)43-27)42-20(34)7-5-15-4-6-16(32)17(33)8-15/h4-8,18-19,21-26,28,32-33,35-37H,9-11H2,1-3H3/b7-5+/t18-,19-,21-,22-,23+,24-,25+,26-,27+/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)COC(=O)C)OC(=O)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all