[(2R,3R,4S,5R,6R)-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 162983533
Connections displayed (default: 10).
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| Topological Polar Surface Area | 282.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| 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)-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C36H48O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NPSOGVDABORBNJ-SUDKHACTSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -2.721 |
| Rotatable Bond Count | 15.0 |
| Logd | -0.172 |
| Compound Name | [(2R,3R,4S,5R,6R)-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 784.279 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 784.279 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 784.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0075727454545476 |
| Inchi | InChI=1S/C36H48O19/c1-16-26(42)28(44)30(46)35(51-16)54-32-31(53-25(41)9-6-17-4-7-19(38)23(13-17)48-3)24(14-37)52-36(33(32)55-34-29(45)27(43)21(40)15-50-34)49-11-10-18-5-8-22(47-2)20(39)12-18/h4-9,12-13,16,21,24,26-40,42-46H,10-11,14-15H2,1-3H3/t16-,21+,24+,26-,27+,28+,29-,30+,31+,32-,33+,34+,35-,36+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@@H]3[C@H]([C@@H]([C@@H](CO3)O)O)O)OCCC4=CC(=C(C=C4)OC)O)CO)OC(=O)C=CC5=CC(=C(C=C5)O)OC)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