2-(2-Hydroxyethyl)-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
PubChem CID: 15516367
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| Compound Synonyms | SCHEMBL7142202, CHEMBL3338342, NSC750210, NSC-750210 |
|---|---|
| Topological Polar Surface Area | 95.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2-hydroxyethyl)-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C23H23NO8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LRYQORFWXVCXMN-UHFFFAOYSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -5.047 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.167 |
| Compound Name | 2-(2-Hydroxyethyl)-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 441.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 441.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 441.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.794003200000002 |
| Inchi | InChI=1S/C23H23NO8/c1-27-18-6-12(7-19(28-2)22(18)29-3)20-13-8-16-17(32-11-31-16)9-14(13)24(4-5-25)15-10-30-23(26)21(15)20/h6-9,20,25H,4-5,10-11H2,1-3H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C2C3=CC4=C(C=C3N(C5=C2C(=O)OC5)CCO)OCO4 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bridelia Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients