(2R,3R,4S,5S,6R)-2-[[(1R,2S,5S,7R,8S,9R)-7-hydroxy-5-(2-hydroxypropan-2-yl)-2,8-dimethyl-9-tricyclo[4.4.0.02,8]decanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 118727704
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| Compound Synonyms | CHEMBL3400303 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 642.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1R,2S,5S,7R,8S,9R)-7-hydroxy-5-(2-hydroxypropan-2-yl)-2,8-dimethyl-9-tricyclo[4.4.0.02,8]decanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C21H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FNAYTJOYVAPBEA-MXFJHXAWSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.453 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.898 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(1R,2S,5S,7R,8S,9R)-7-hydroxy-5-(2-hydroxypropan-2-yl)-2,8-dimethyl-9-tricyclo[4.4.0.02,8]decanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1457682 |
| Inchi | InChI=1S/C21H36O8/c1-19(2,27)9-5-6-20(3)10-7-12(21(20,4)17(26)13(9)10)29-18-16(25)15(24)14(23)11(8-22)28-18/h9-18,22-27H,5-8H2,1-4H3/t9-,10+,11+,12+,13?,14+,15-,16+,17+,18-,20-,21+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C3[C@H]1C[C@H]([C@@]2([C@@H]3O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(C)(C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kandelia Candel (Plant) Rel Props:Source_db:cmaup_ingredients