(1S,12S,13R,17R)-3,19-dimethyl-15-oxa-3,19-diazapentacyclo[10.6.1.02,10.04,9.013,17]nonadeca-2(10),4,6,8-tetraen-16-one
PubChem CID: 118715164
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| Compound Synonyms | CHEMBL3338242 |
|---|---|
| Topological Polar Surface Area | 34.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 495.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,12S,13R,17R)-3,19-dimethyl-15-oxa-3,19-diazapentacyclo[10.6.1.02,10.04,9.013,17]nonadeca-2(10),4,6,8-tetraen-16-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C18H20N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KPCQTOKITJYXQO-VDERGJSUSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.688 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.148 |
| Compound Name | (1S,12S,13R,17R)-3,19-dimethyl-15-oxa-3,19-diazapentacyclo[10.6.1.02,10.04,9.013,17]nonadeca-2(10),4,6,8-tetraen-16-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 296.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.152 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 296.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2591212727272727 |
| Inchi | InChI=1S/C18H20N2O2/c1-19-15-7-11-10-5-3-4-6-14(10)20(2)17(11)16(19)8-12-13(15)9-22-18(12)21/h3-6,12-13,15-16H,7-9H2,1-2H3/t12-,13-,15+,16+/m1/s1 |
| Smiles | CN1[C@H]2C[C@@H]3[C@H]([C@@H]1CC4=C2N(C5=CC=CC=C45)C)COC3=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients