methyl (12R,13S,15S,17S)-13-ethyl-4-methoxy-1,11-diazapentacyclo[13.3.1.02,7.08,18.012,17]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate
PubChem CID: 90680623
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| Compound Synonyms | CHEMBL3286762 |
|---|---|
| Topological Polar Surface Area | 52.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 598.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (12R,13S,15S,17S)-13-ethyl-4-methoxy-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 | 2.9 |
| Molecular Formula | C22H28N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PQQBBQZUTHWCMK-FTTOULMASA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -3.135 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.718 |
| Compound Name | methyl (12R,13S,15S,17S)-13-ethyl-4-methoxy-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 | 368.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.21 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 368.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.953124066666667 |
| Inchi | InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19(14)23-8-7-17-16-6-5-15(26-2)10-18(16)24(12-13)20(17)22/h5-6,10,13-14,19,23H,4,7-9,11-12H2,1-3H3/t13-,14-,19+,22-/m0/s1 |
| Smiles | CC[C@H]1C[C@H]2C[C@@]3([C@@H]1NCCC4=C3N(C2)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