1-[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone
PubChem CID: 22524523
Connections displayed (default: 10).
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| Topological Polar Surface Area | 205.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 665.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 1-[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -2.7 |
| Is Pains | False |
| Molecular Formula | C21H30O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QDJKYPXSGCCOCT-RIFYYDFVSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 8.0 |
| Compound Name | 1-[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.169 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 490.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 490.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7635278352941186 |
| Inchi | InChI=1S/C21H30O13/c1-8(23)9-3-4-10(11(5-9)30-2)32-21-19(29)17(27)15(25)13(34-21)7-31-20-18(28)16(26)14(24)12(6-22)33-20/h3-5,12-22,24-29H,6-7H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-/m1/s1 |
| Smiles | CC(=O)C1=CC(=C(C=C1)O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Tectorum (Plant) Rel Props:Source_db:cmaup_ingredients