[(3S,4R,8R,9E,12R,14S)-14-methoxy-10-methyl-5-methylidene-6-oxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] 2-methylprop-2-enoate
PubChem CID: 163043788
Connections displayed (default: 10).
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| Topological Polar Surface Area | 71.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 716.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3S,4R,8R,9E,12R,14S)-14-methoxy-10-methyl-5-methylidene-6-oxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] 2-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FEBSXNBVWFAZRC-AGSPZYBDSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.654 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.552 |
| Compound Name | [(3S,4R,8R,9E,12R,14S)-14-methoxy-10-methyl-5-methylidene-6-oxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] 2-methylprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.083117200000001 |
| Inchi | InChI=1S/C20H24O6/c1-10(2)18(21)25-16-9-13-8-14(24-20(13)23-5)6-11(3)7-15-17(16)12(4)19(22)26-15/h7-8,14-17,20H,1,4,6,9H2,2-3,5H3/b11-7+/t14-,15-,16+,17+,20+/m1/s1 |
| Smiles | C/C/1=C\[C@@H]2[C@@H]([C@H](CC3=C[C@@H](C1)O[C@@H]3OC)OC(=O)C(=C)C)C(=C)C(=O)O2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Caprinus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Elephantopus Mollis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Staphylea Bumalda (Plant) Rel Props:Source_db:cmaup_ingredients