(1R,12R,15R,17S)-1,14,14-trimethyl-3,13-diazapentacyclo[13.2.2.02,10.04,9.012,17]nonadeca-2(10),4,6,8-tetraen-16-one
PubChem CID: 21578492
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 44.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 544.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,12R,15R,17S)-1,14,14-trimethyl-3,13-diazapentacyclo[13.2.2.02,10.04,9.012,17]nonadeca-2(10),4,6,8-tetraen-16-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H24N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | HBANJVNTZZZBNW-NCLAMWEWSA-N |
| Fcsp3 | 0.55 |
| Logs | -2.003 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.616 |
| Compound Name | (1R,12R,15R,17S)-1,14,14-trimethyl-3,13-diazapentacyclo[13.2.2.02,10.04,9.012,17]nonadeca-2(10),4,6,8-tetraen-16-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.189 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 308.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.919200217391305 |
| Inchi | InChI=1S/C20H24N2O/c1-19(2)13-8-9-20(3)16(17(13)23)15(22-19)10-12-11-6-4-5-7-14(11)21-18(12)20/h4-7,13,15-16,21-22H,8-10H2,1-3H3/t13-,15+,16-,20+/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3C(=O)[C@@H]1[C@@H](CC4=C2NC5=CC=CC=C45)NC3(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Justicia Procumbens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Salvia Canariensis (Plant) Rel Props:Source_db:cmaup_ingredients