(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,4R,6R,7S,10R)-10-hydroxy-7-methyl-12-oxatricyclo[5.3.2.01,6]dodecan-4-yl]propan-2-yloxy]oxane-3,4,5-triol
PubChem CID: 11373407
Connections displayed (default: 10).
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| Topological Polar Surface Area | 129.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 613.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,4R,6R,7S,10R)-10-hydroxy-7-methyl-12-oxatricyclo[5.3.2.01,6]dodecan-4-yl]propan-2-yloxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C21H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SVTDNHQQQWBECF-YMBVTFRPSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.901 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.819 |
| Compound Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,4R,6R,7S,10R)-10-hydroxy-7-methyl-12-oxatricyclo[5.3.2.01,6]dodecan-4-yl]propan-2-yloxy]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 | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0260682 |
| Inchi | InChI=1S/C21H36O8/c1-19(2,29-18-17(26)16(25)15(24)12(9-22)28-18)11-4-7-21-10-27-20(3,13(21)8-11)6-5-14(21)23/h11-18,22-26H,4-10H2,1-3H3/t11-,12-,13+,14-,15-,16+,17-,18+,20+,21+/m1/s1 |
| Smiles | C[C@]12CC[C@H]([C@]3([C@H]1C[C@@H](CC3)C(C)(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO2)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients