methyl (12R,13S,15S,17S)-13-ethyl-4-methoxy-19-oxo-1,11-diazapentacyclo[13.3.1.02,7.08,18.012,17]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate
PubChem CID: 90680625
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| Compound Synonyms | CHEMBL3286764 |
|---|---|
| Topological Polar Surface Area | 69.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (12R,13S,15S,17S)-13-ethyl-4-methoxy-19-oxo-1,11-diazapentacyclo[13.3.1.02,7.08,18.012,17]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C22H26N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SSJDPLKKMPNHNF-NONKOEHBSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -3.63 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.32 |
| Compound Name | methyl (12R,13S,15S,17S)-13-ethyl-4-methoxy-19-oxo-1,11-diazapentacyclo[13.3.1.02,7.08,18.012,17]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 382.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.189 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 382.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.816809142857144 |
| Inchi | InChI=1S/C22H26N2O4/c1-4-12-9-13-11-22(21(26)28-3)18(12)23-8-7-16-15-6-5-14(27-2)10-17(15)24(19(16)22)20(13)25/h5-6,10,12-13,18,23H,4,7-9,11H2,1-3H3/t12-,13-,18+,22-/m0/s1 |
| Smiles | CC[C@H]1C[C@H]2C[C@@]3([C@@H]1NCCC4=C3N(C2=O)C5=C4C=CC(=C5)OC)C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients