9-Ethoxyaristolactone
PubChem CID: 3082999
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| Compound Synonyms | 9-Ethoxyaristolactone, Aristolactone, 9-ethoxy, 122739-10-0, DTXSID80153689, 5H-Furo(4',3',2':1,10)phenanthro(3,4-d)-1,3-dioxol-5-one, 7-ethoxy-8-methoxy-, DTXCID4076180, 12-ethoxy-14-methoxy-3,5,10-trioxapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(19),2(6),7,11,13(18),14,16-heptaen-9-one |
|---|---|
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 538.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 12-ethoxy-14-methoxy-3,5,10-trioxapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(19),2(6),7,11,13(18),14,16-heptaen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C19H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UTAAFLZEDRWMGC-UHFFFAOYSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -7.351 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.737 |
| Compound Name | 9-Ethoxyaristolactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 338.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.692853 |
| Inchi | InChI=1S/C19H14O6/c1-3-22-17-13-9(5-4-6-11(13)21-2)14-15-10(19(20)25-18(15)17)7-12-16(14)24-8-23-12/h4-7H,3,8H2,1-2H3 |
| Smiles | CCOC1=C2C3=C(C4=C1C(=CC=C4)OC)C5=C(C=C3C(=O)O2)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Mollissima (Plant) Rel Props:Source_db:cmaup_ingredients