[(2R,3S,4S,8S,9S,10R,11R)-3,10-dihydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 3-methylbutanoate
PubChem CID: 76314391
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3120628 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 753.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3S,4S,8S,9S,10R,11R)-3,10-dihydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C20H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MYMZBCAFLYYXKH-HEYWDCBFSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.184 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.217 |
| Compound Name | [(2R,3S,4S,8S,9S,10R,11R)-3,10-dihydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 3-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 394.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 394.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.664004000000001 |
| Inchi | InChI=1S/C20H26O8/c1-8(2)6-13(22)26-17-14-10(4)19(25)27-16(14)15(23)9(3)11-7-12(21)20(5,28-11)18(17)24/h7-9,14-18,23-24H,4,6H2,1-3,5H3/t9-,14-,15-,16-,17-,18+,20-/m0/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@@]3(C(=O)C=C1O3)C)O)OC(=O)CC(C)C)C(=C)C(=O)O2)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients