(2R,3R,4S,5S,6R)-2-[[(1R,4aS,5S,6S,8aR)-5-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 155513988
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| Compound Synonyms | CHEMBL4439677 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 567.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1R,4aS,5S,6S,8aR)-5-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C21H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | INQCOEAMYYNELI-WJQLCHQESA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -2.841 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.429 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(1R,4aS,5S,6S,8aR)-5-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7143744000000005 |
| Inchi | InChI=1S/C21H36O7/c1-10(2)12-7-8-21(4)14(6-5-11(3)15(21)16(12)23)28-20-19(26)18(25)17(24)13(9-22)27-20/h10,12-20,22-26H,3,5-9H2,1-2,4H3/t12-,13+,14+,15+,16-,17+,18-,19+,20-,21-/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@]2([C@@H](CCC(=C)[C@@H]2[C@H]1O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Artemisiifolia (Plant) Rel Props:Source_db:cmaup_ingredients