4,17-Dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-10,16-diol
PubChem CID: 44567146
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| Compound Synonyms | CHEMBL517176 |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 417.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-10,16-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C21H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QFUYWQPDFLHXSV-UHFFFAOYSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -5.068 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.256 |
| Compound Name | 4,17-Dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-10,16-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.999729261538461 |
| Inchi | InChI=1S/C21H26O5/c1-24-17-11-8-14-7-10-16(22)6-4-3-5-15-9-12-18(26-19(17)13-14)21(25-2)20(15)23/h8-9,11-13,16,22-23H,3-7,10H2,1-2H3 |
| Smiles | COC1=C2C=C(CCC(CCCCC3=C(C(=C(O2)C=C3)OC)O)O)C=C1 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Mandshurica (Plant) Rel Props:Source_db:cmaup_ingredients