4,5-Dimethoxy-2-[(4,15,16-trimethoxy-8-oxo-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-5-yl)oxy]benzaldehyde
PubChem CID: 101701770
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 811.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5-dimethoxy-2-[(4,15,16-trimethoxy-8-oxo-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-5-yl)oxy]benzaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C28H23NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KAMFRKUXZWTOBU-UHFFFAOYSA-N |
| Fcsp3 | 0.1785714285714285 |
| Logs | -7.444 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.943 |
| Compound Name | 4,5-Dimethoxy-2-[(4,15,16-trimethoxy-8-oxo-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-5-yl)oxy]benzaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 501.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 501.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 501.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.645844200000002 |
| Inchi | InChI=1S/C28H23NO8/c1-32-19-9-15(13-30)18(12-21(19)34-3)37-22-11-17-16(10-20(22)33-2)25-24-14(6-7-29-26(24)27(17)31)8-23(35-4)28(25)36-5/h6-13H,1-5H3 |
| Smiles | COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C4=CC(=C(C=C42)OC)OC5=CC(=C(C=C5C=O)OC)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hernandia Nymphaeifolia (Plant) Rel Props:Source_db:cmaup_ingredients