(3S,7R)-11-methoxy-7-methyl-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione
PubChem CID: 162892271
Connections displayed (default: 10).
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| Topological Polar Surface Area | 71.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 694.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,7R)-11-methoxy-7-methyl-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C18H14O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DMEHEZDQTSCOMP-NIVTXAMTSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.272 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.496 |
| Compound Name | (3S,7R)-11-methoxy-7-methyl-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 326.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 326.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.937018133333334 |
| Inchi | InChI=1S/C18H14O6/c1-18-9(5-6-22-18)15-12(24-18)7-11(21-2)14-8-3-4-10(19)13(8)17(20)23-16(14)15/h5-7,9H,3-4H2,1-2H3/t9-,18+/m0/s1 |
| Smiles | C[C@@]12[C@@H](C=CO1)C3=C4C(=C(C=C3O2)OC)C5=C(C(=O)CC5)C(=O)O4 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:cmaup_ingredients