(9R,13R)-5-hydroxy-3,4-dimethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaene-10,14-dione
PubChem CID: 44576293
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| Compound Synonyms | CHEMBL493224 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9R,13R)-5-hydroxy-3,4-dimethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaene-10,14-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C21H18O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WMYDPBCWNFPYSF-OLZOCXBDSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.051 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.537 |
| Compound Name | (9R,13R)-5-hydroxy-3,4-dimethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaene-10,14-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 398.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 398.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9708822965517245 |
| Inchi | InChI=1S/C21H18O8/c1-25-19-14(22)4-9-3-12-13(7-27-21(12)24)18(23)11-6-16-15(28-8-29-16)5-10(11)17(9)20(19)26-2/h4-6,12-13,22H,3,7-8H2,1-2H3/t12-,13+/m1/s1 |
| Smiles | COC1=C(C=C2C[C@@H]3[C@H](COC3=O)C(=O)C4=CC5=C(C=C4C2=C1OC)OCO5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Steganotaenia Araliacea (Plant) Rel Props:Source_db:cmaup_ingredients