(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2S)-heptan-2-yl]oxyoxane-3,4,5-triol
PubChem CID: 118711820
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| Compound Synonyms | CHEMBL3326718 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 466.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2S)-heptan-2-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C18H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GPAACNGMYVWROH-GXMCXPELSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.09 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.055 |
| Compound Name | (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2S)-heptan-2-yl]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.057052000000001 |
| Inchi | InChI=1S/C18H34O10/c1-3-4-5-6-10(2)27-16-14(22)13(21)12(20)11(28-16)7-25-17-15(23)18(24,8-19)9-26-17/h10-17,19-24H,3-9H2,1-2H3/t10-,11+,12+,13-,14+,15-,16+,17+,18+/m0/s1 |
| Smiles | CCCCC[C@H](C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@](CO2)(CO)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Retrofractum (Plant) Rel Props:Source_db:cmaup_ingredients