[(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(acetyloxymethyl)-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 21601927
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 279.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(acetyloxymethyl)-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C38H44O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DNLDBWLNDVWLHB-ZFJJFARJSA-N |
| Fcsp3 | 0.4473684210526316 |
| Logs | -3.393 |
| Rotatable Bond Count | 21.0 |
| Logd | 1.34 |
| Compound Name | [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-(acetyloxymethyl)-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 820.243 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 820.243 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 820.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.161953448275864 |
| Inchi | InChI=1S/C38H44O20/c1-19(39)51-16-28-32(46)34(48)35(54-21(3)41)37(55-28)58-38(18-53-20(2)40)36(56-31(45)13-9-23-7-11-25(43)27(15-23)50-5)33(47)29(57-38)17-52-30(44)12-8-22-6-10-24(42)26(14-22)49-4/h6-15,28-29,32-37,42-43,46-48H,16-18H2,1-5H3/b12-8+,13-9+/t28-,29-,32-,33-,34+,35-,36+,37-,38+/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)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)COC(=O)C)OC(=O)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Lysistemon (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Persicaria Perfoliata (Plant) Rel Props:Source_db:cmaup_ingredients