(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[4-(ethoxymethyl)phenoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 24879013
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| Compound Synonyms | CHEMBL469216 |
|---|---|
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 573.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[4-(ethoxymethyl)phenoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Is Pains | False |
| Molecular Formula | C21H32O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AJDXQSQMUNWWHR-LIFQWCEDSA-N |
| Fcsp3 | 0.7142857142857143 |
| Rotatable Bond Count | 9.0 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[4-(ethoxymethyl)phenoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.189 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 476.189 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 476.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9251904545454552 |
| Inchi | InChI=1S/C21H32O12/c1-2-29-9-10-3-5-11(6-4-10)30-21-18(28)19(15(25)13(8-23)32-21)33-20-17(27)16(26)14(24)12(7-22)31-20/h3-6,12-28H,2,7-9H2,1H3/t12-,13-,14-,15-,16+,17-,18-,19+,20+,21-/m1/s1 |
| Smiles | CCOCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gymnadenia Conopsea (Plant) Rel Props:Source_db:cmaup_ingredients