1-[2-[2-(4-hydroxyphenyl)ethyl]-3,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]ethanone
PubChem CID: 11972481
Connections displayed (default: 10).
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| Topological Polar Surface Area | 236.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 854.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 1-[2-[2-(4-hydroxyphenyl)ethyl]-3,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C28H36O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RRWOYFGPRBTVHR-FJUFGMPQSA-N |
| Fcsp3 | 0.5357142857142857 |
| Logs | -2.373 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.302 |
| Compound Name | 1-[2-[2-(4-hydroxyphenyl)ethyl]-3,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.211 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 596.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5547369714285737 |
| Inchi | InChI=1S/C28H36O14/c1-12(31)20-15(7-4-13-2-5-14(32)6-3-13)16(39-27-25(37)23(35)21(33)18(10-29)41-27)8-9-17(20)40-28-26(38)24(36)22(34)19(11-30)42-28/h2-3,5-6,8-9,18-19,21-30,32-38H,4,7,10-11H2,1H3/t18-,19-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1 |
| Smiles | CC(=O)C1=C(C=CC(=C1CCC2=CC=C(C=C2)O)O[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)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scorzonera Humilis (Plant) Rel Props:Source_db:cmaup_ingredients