methyl (4S,5E,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(Z)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
PubChem CID: 11972454
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 257.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | methyl (4S,5E,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(Z)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methoxy]ethyl]-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 | -1.7 |
| Molecular Formula | C32H40O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QJACRUXIMMCUBU-ZERDANGNSA-N |
| Fcsp3 | 0.53125 |
| Logs | -2.366 |
| Rotatable Bond Count | 14.0 |
| Logd | -0.189 |
| Compound Name | methyl (4S,5E,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(Z)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methoxy]ethyl]-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 | 696.227 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 696.227 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 696.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.2422732448979623 |
| Inchi | InChI=1S/C32H40O17/c1-3-16-17(18(29(42)43-2)13-45-30(16)49-32-28(41)25(38)23(36)19(12-33)46-32)11-22(35)44-14-20-24(37)26(39)27(40)31(47-20)48-21(34)10-9-15-7-5-4-6-8-15/h3-10,13,17,19-20,23-28,30-33,36-41H,11-12,14H2,1-2H3/b10-9-,16-3+/t17-,19+,20+,23+,24-,25-,26-,27+,28+,30-,31-,32-/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)OC)CC(=O)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)OC(=O)/C=C\C4=CC=CC=C4)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syringa Afghanica (Plant) Rel Props:Source_db:cmaup_ingredients