methyl (1R,9S,12R,13Z)-13-ethylidene-4-oxo-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,5,7-triene-18-carboxylate
PubChem CID: 101730875
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| Topological Polar Surface Area | 59.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 821.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1R,9S,12R,13Z)-13-ethylidene-4-oxo-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,5,7-triene-18-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C20H22N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LKDWBLMHMZGRGJ-XPYWRKITSA-N |
| Fcsp3 | 0.55 |
| Logs | -2.671 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.706 |
| Compound Name | methyl (1R,9S,12R,13Z)-13-ethylidene-4-oxo-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,5,7-triene-18-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1715234 |
| Inchi | InChI=1S/C20H22N2O3/c1-3-12-11-22-9-8-19-15-10-13(23)4-5-16(15)21-20(19,22)7-6-14(12)17(19)18(24)25-2/h3-5,10,14,17H,6-9,11H2,1-2H3/b12-3+/t14-,17?,19-,20+/m0/s1 |
| Smiles | C/C=C/1\CN2CC[C@@]34[C@]2(CC[C@@H]1C3C(=O)OC)N=C5C4=CC(=O)C=C5 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients