(2R,3R,4S,5S,6R)-2-[[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]methoxy]-6-[[(5S,8R,9R)-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-8-yl]oxymethyl]oxane-3,4,5-triol
PubChem CID: 10458213
Connections displayed (default: 10).
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| Topological Polar Surface Area | 136.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]methoxy]-6-[[(5S,8R,9R)-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-8-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C24H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WMCBNRYIQQZLBT-XTAOQEDHSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.141 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.886 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]methoxy]-6-[[(5S,8R,9R)-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-8-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 488.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6747588000000015 |
| Inchi | InChI=1S/C24H40O10/c1-22(2)13-6-5-12(7-13)14(22)8-29-20-18(27)17(26)16(25)15(33-20)9-30-21-19(28)24(10-31-21)11-32-23(3,4)34-24/h12-21,25-28H,5-11H2,1-4H3/t12-,13+,14-,15-,16-,17+,18-,19+,20-,21-,24+/m1/s1 |
| Smiles | CC1([C@H]2CC[C@H](C2)[C@H]1CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@]5(CO4)COC(O5)(C)C)O)O)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Tataricus (Plant) Rel Props:Source_db:cmaup_ingredients