(2S,3R,4S,5S,6R)-2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162985840
Connections displayed (default: 10).
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| Topological Polar Surface Area | 149.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C18H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XIYRREQXNAQAFN-NQNKBUKLSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.27 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.016 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[4-hydroxy-2-(3-hydroxy-3-methylbutyl)-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.906505044444445 |
| Inchi | InChI=1S/C18H28O9/c1-18(2,24)5-4-9-6-10(20)12(25-3)7-11(9)26-17-16(23)15(22)14(21)13(8-19)27-17/h6-7,13-17,19-24H,4-5,8H2,1-3H3/t13-,14-,15+,16-,17-/m1/s1 |
| Smiles | CC(C)(CCC1=CC(=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Karakolicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coriaria Myrtifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients