[(2S,3R,4S,5R,6R)-2-[(3S,6R)-6,7-dihydroxy-3,7-dimethyloct-1-en-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
PubChem CID: 11081148
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| Topological Polar Surface Area | 192.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 617.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-2-[(3S,6R)-6,7-dihydroxy-3,7-dimethyloct-1-en-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate |
| Prediction Hob | 1.0 |
| Xlogp | -1.5 |
| Molecular Formula | C16H30O11S |
| Prediction Swissadme | 0.0 |
| Inchi Key | YPNYFVWRQFOYHC-SQDLRVPESA-N |
| Fcsp3 | 0.875 |
| Logs | -0.263 |
| Rotatable Bond Count | 10.0 |
| Logd | -1.519 |
| Compound Name | [(2S,3R,4S,5R,6R)-2-[(3S,6R)-6,7-dihydroxy-3,7-dimethyloct-1-en-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.151 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 430.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.872476800000001 |
| Inchi | InChI=1S/C16H30O11S/c1-5-16(4,7-6-10(18)15(2,3)21)26-14-12(20)13(27-28(22,23)24)11(19)9(8-17)25-14/h5,9-14,17-21H,1,6-8H2,2-4H3,(H,22,23,24)/t9-,10-,11-,12-,13+,14+,16-/m1/s1 |
| Smiles | C[C@](CC[C@H](C(C)(C)O)O)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)OS(=O)(=O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients