(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propoxy]oxane-3,4,5-triol
PubChem CID: 46882121
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| Compound Synonyms | CHEMBL1078579 |
|---|---|
| Topological Polar Surface Area | 208.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 626.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propoxy]oxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Is Pains | False |
| Molecular Formula | C22H34O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AGQWTESBDAGTBC-OALZDZJCSA-N |
| Fcsp3 | 0.7272727272727273 |
| Rotatable Bond Count | 10.0 |
| Compound Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.2 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 506.2 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 506.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2312633428571438 |
| Inchi | InChI=1S/C22H34O13/c1-31-12-7-10(3-2-6-32-21-19(29)17(27)15(25)13(8-23)34-21)4-5-11(12)33-22-20(30)18(28)16(26)14(9-24)35-22/h4-5,7,13-30H,2-3,6,8-9H2,1H3/t13-,14-,15-,16-,17+,18+,19-,20-,21-,22-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)CCCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Maideni (Plant) Rel Props:Source_db:cmaup_ingredients