(2S,3R,4S,5S,6R)-2-[2-[(2R,4aR,5R,6S,8aS)-5,6-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101265701
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 | 609.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[2-[(2R,4aR,5R,6S,8aS)-5,6-dihydroxy-4a-methyl-8-methylidene-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 | -0.4 |
| Molecular Formula | C21H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LHONWXPQABNHFF-AOHJXTADSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -1.727 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.511 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[2-[(2R,4aR,5R,6S,8aS)-5,6-dihydroxy-4a-methyl-8-methylidene-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 | 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 | -1.9315682000000003 |
| Inchi | InChI=1S/C21H36O8/c1-10-7-13(23)18(27)21(4)6-5-11(8-12(10)21)20(2,3)29-19-17(26)16(25)15(24)14(9-22)28-19/h11-19,22-27H,1,5-9H2,2-4H3/t11-,12+,13+,14-,15-,16+,17-,18+,19+,21-/m1/s1 |
| Smiles | C[C@@]12CC[C@H](C[C@H]1C(=C)C[C@@H]([C@@H]2O)O)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients