2-(2-Morpholin-4-ylethyl)-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: 127043764
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| Compound Synonyms | CHEMBL3808914, SCHEMBL20788986 |
|---|---|
| Topological Polar Surface Area | 88.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 849.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2-morpholin-4-ylethyl)-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 | 2.5 |
| Molecular Formula | C27H30N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VHZUNYDQQLWNFN-UHFFFAOYSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -1.561 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.356 |
| Compound Name | 2-(2-Morpholin-4-ylethyl)-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 | 0.0 |
| Exact Mass | 510.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 510.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.339466600000003 |
| Inchi | InChI=1S/C27H30N2O8/c1-31-22-10-16(11-23(32-2)26(22)33-3)24-17-12-20-21(37-15-36-20)13-18(17)29(19-14-35-27(30)25(19)24)5-4-28-6-8-34-9-7-28/h10-13,24H,4-9,14-15H2,1-3H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C2C3=CC4=C(C=C3N(C5=C2C(=O)OC5)CCN6CCOCC6)OCO4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bridelia Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients