(2S,3R,4S,5S,6R)-2-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
PubChem CID: 10972371
Connections displayed (default: 10).
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| Topological Polar Surface Area | 158.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 609.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C21H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OKNPZRJNRSGKME-ZKRIFWAISA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -4.413 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.174 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4282558000000007 |
| Inchi | InChI=1S/C21H36O10/c1-5-21(4,8-6-7-11(2)3)31-20-18(27)16(25)15(24)13(30-20)10-29-19-17(26)14(23)12(22)9-28-19/h5,7,12-20,22-27H,1,6,8-10H2,2-4H3/t12-,13-,14+,15-,16+,17-,18-,19+,20+,21+/m1/s1 |
| Smiles | CC(=CCC[C@](C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients