[(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 162981328
Connections displayed (default: 10).
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| Topological Polar Surface Area | 245.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 936.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C29H36O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HCPRGPVRLFRENV-ZRGMOMPTSA-N |
| Fcsp3 | 0.4827586206896552 |
| Logs | -1.986 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.069 |
| Compound Name | [(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.205 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 624.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2197885818181837 |
| Inchi | InChI=1S/C29H36O15/c1-13-26(43-21(35)7-4-14-2-5-16(31)18(33)10-14)23(37)24(38)29(41-13)44-27-22(36)20(12-30)42-28(25(27)39)40-9-8-15-3-6-17(32)19(34)11-15/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/t13-,20-,22+,23-,24-,25-,26+,27+,28-,29-/m1/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)OCCC3=CC(=C(C=C3)O)O)CO)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabebuia Avellanedae (Plant) Rel Props:Source_db:cmaup_ingredients