(1R,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-11-one
PubChem CID: 122179182
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| Compound Synonyms | CHEMBL3581901 |
|---|---|
| Topological Polar Surface Area | 45.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-11-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Is Pains | False |
| Molecular Formula | C20H24N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KQABPFRLIMUVDP-CFOBNSSQSA-N |
| Fcsp3 | 0.55 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (1R,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-11-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 324.184 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 324.184 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 324.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1767288 |
| Inchi | InChI=1S/C20H24N2O2/c1-3-12-6-11-7-15-19-18(17(23)10-22(9-11)20(12)15)14-8-13(24-2)4-5-16(14)21-19/h4-5,8,11-12,15,20-21H,3,6-7,9-10H2,1-2H3/t11-,12-,15-,20-/m0/s1 |
| Smiles | CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CC(=O)C4=C3NC5=C4C=C(C=C5)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients