(2S,3R,4S,5S,6R)-2-[2-[(2R,4aR,5S,8R,8aR)-5,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101265700
Connections displayed (default: 10).
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 585.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[2-[(2R,4aR,5S,8R,8aR)-5,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C21H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KAPPVCFMUONHIO-JKFGYSIQSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.508 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.95 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[2-[(2R,4aR,5S,8R,8aR)-5,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 418.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1771674 |
| Inchi | InChI=1S/C21H38O8/c1-19(2,29-18-17(26)16(25)15(24)12(10-22)28-18)11-5-7-20(3)13(9-11)21(4,27)8-6-14(20)23/h11-18,22-27H,5-10H2,1-4H3/t11-,12-,13-,14+,15-,16+,17-,18+,20-,21-/m1/s1 |
| Smiles | C[C@@]12CC[C@H](C[C@H]1[C@](CC[C@@H]2O)(C)O)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients