[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 162941136
Connections displayed (default: 10).
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| Topological Polar Surface Area | 345.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.6 |
| Molecular Formula | C35H46O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QYTFJIYFROLYIP-JCRPVOFJSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -1.673 |
| Rotatable Bond Count | 15.0 |
| Logd | -0.487 |
| Compound Name | [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 802.253 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 802.253 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 802.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3475098285714333 |
| Inchi | InChI=1S/C35H46O21/c36-11-20-24(43)27(46)29(48)33(52-20)55-31-26(45)22(13-51-23(42)6-3-14-1-4-16(38)18(40)9-14)54-35(50-8-7-15-2-5-17(39)19(41)10-15)32(31)56-34-30(49)28(47)25(44)21(12-37)53-34/h1-6,9-10,20-22,24-41,43-49H,7-8,11-13H2/t20-,21-,22-,24-,25-,26-,27+,28+,29-,30-,31+,32-,33+,34+,35-/m1/s1 |
| Smiles | C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C=CC3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dianella Tasmanica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Juncus Effusus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Kandelia Candel (Plant) Rel Props:Source_db:cmaup_ingredients