(E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-en-1-one
PubChem CID: 163076612
Connections displayed (default: 10).
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| Topological Polar Surface Area | 335.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.9 |
| Molecular Formula | C33H42O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VTFGBUPKGZVIHW-LLXNIRLZSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -1.795 |
| Rotatable Bond Count | 12.0 |
| Logd | -0.759 |
| Compound Name | (E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 758.227 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 758.227 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 758.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.073456969811325 |
| Inchi | InChI=1S/C33H42O20/c34-9-18-22(39)25(42)28(45)31(51-18)48-11-20-24(41)27(44)29(46)32(53-20)49-14-7-16(38)21(15(37)6-3-12-1-4-13(36)5-2-12)17(8-14)50-33-30(47)26(43)23(40)19(10-35)52-33/h1-8,18-20,22-36,38-47H,9-11H2/b6-3+/t18-,19-,20-,22-,23-,24-,25+,26+,27+,28-,29-,30-,31-,32-,33-/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asarum Canadense (Plant) Rel Props:Source_db:cmaup_ingredients