[(2R,3R,4S,5R,6R)-3-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 162878134
Connections displayed (default: 10).
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| Topological Polar Surface Area | 313.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-3-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C35H46O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NATCYWOQXLKDNI-JAIVRWGWSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.107 |
| Rotatable Bond Count | 15.0 |
| Logd | -0.372 |
| Compound Name | [(2R,3R,4S,5R,6R)-3-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 786.258 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 786.258 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 786.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5031991454545484 |
| Inchi | InChI=1S/C35H46O20/c1-48-21-6-3-16(11-19(21)39)8-9-49-35-32(55-33-29(46)25(42)20(40)13-51-33)31(54-34-30(47)28(45)26(43)22(12-36)52-34)27(44)23(53-35)14-50-24(41)7-4-15-2-5-17(37)18(38)10-15/h2-7,10-11,20,22-23,25-40,42-47H,8-9,12-14H2,1H3/t20-,22-,23-,25-,26-,27-,28+,29+,30-,31+,32-,33-,34+,35-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)CCO[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](CO5)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