(1S)-1-[(1R,15R,17R,18R)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-17-yl]ethanol
PubChem CID: 44566758
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| Compound Synonyms | CHEMBL461609, Q15634126 |
|---|---|
| Topological Polar Surface Area | 39.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 441.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S)-1-[(1R,15R,17R,18R)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-17-yl]ethanol |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C19H24N2O |
| Prediction Swissadme | 1.0 |
| Inchi Key | TVPHSOXWTLOHCG-CCISYGEFSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -2.869 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.084 |
| Compound Name | (1S)-1-[(1R,15R,17R,18R)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-17-yl]ethanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 296.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.189 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 296.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.678494072727273 |
| Inchi | InChI=1S/C19H24N2O/c1-11(22)15-8-12-9-16-18-14(6-7-21(10-12)19(15)16)13-4-2-3-5-17(13)20-18/h2-5,11-12,15-16,19-20,22H,6-10H2,1H3/t11-,12-,15-,16-,19-/m0/s1 |
| Smiles | C[C@@H]([C@@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Calcarea (Plant) Rel Props:Source_db:cmaup_ingredients