17-Methyl-14-oxo-18-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,19-heptaene-16-carbaldehyde
PubChem CID: 5320034
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| Topological Polar Surface Area | 62.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 735.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-methyl-14-oxo-18-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,19-heptaene-16-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C20H16N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NUEMHBSQEQAODX-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -4.613 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.72 |
| Compound Name | 17-Methyl-14-oxo-18-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,19-heptaene-16-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.116 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.124525800000001 |
| Inchi | InChI=1S/C20H16N2O3/c1-11-15(9-23)18-12(10-25-11)8-17-19-14(6-7-22(17)20(18)24)13-4-2-3-5-16(13)21-19/h2-5,8-11,21H,6-7H2,1H3 |
| Smiles | CC1C(=C2C(=CO1)C=C3C4=C(CCN3C2=O)C5=CC=CC=C5N4)C=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nauclea Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients