(13S,15R,19R)-13-ethyl-13-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one
PubChem CID: 122179181
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| Compound Synonyms | CHEMBL3581900 |
|---|---|
| Topological Polar Surface Area | 45.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 523.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (13S,15R,19R)-13-ethyl-13-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Is Pains | False |
| Molecular Formula | C19H22N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AEVSWHAHLKOISK-WILYLXEWSA-N |
| Fcsp3 | 0.5263157894736842 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (13S,15R,19R)-13-ethyl-13-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 310.168 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 310.168 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 310.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.254326617391305 |
| Inchi | InChI=1S/C19H22N2O2/c1-2-19(23)10-12-9-16(22)21-15-6-4-3-5-13(15)14-7-8-20(11-19)17(12)18(14)21/h3-6,12,17,23H,2,7-11H2,1H3/t12-,17+,19-/m0/s1 |
| Smiles | CC[C@@]1(C[C@@H]2CC(=O)N3C4=CC=CC=C4C5=C3[C@@H]2N(C1)CC5)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients