(1R,12R,15S,17S)-1,14,14-trimethyl-3,13-diazapentacyclo[13.2.2.02,10.04,9.012,17]nonadeca-2(10),4,6,8-tetraene
PubChem CID: 11098414
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4463817, SCHEMBL2682747, BDBM50508934 |
|---|---|
| Topological Polar Surface Area | 27.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 472.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,12R,15S,17S)-1,14,14-trimethyl-3,13-diazapentacyclo[13.2.2.02,10.04,9.012,17]nonadeca-2(10),4,6,8-tetraene |
| Prediction Hob | 1.0 |
| Target Id | NPT410 |
| Xlogp | 4.1 |
| Molecular Formula | C20H26N2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QYBCOSRUKXCALD-GHHTXBMSSA-N |
| Fcsp3 | 0.6 |
| Logs | -5.37 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.108 |
| Compound Name | (1R,12R,15S,17S)-1,14,14-trimethyl-3,13-diazapentacyclo[13.2.2.02,10.04,9.012,17]nonadeca-2(10),4,6,8-tetraene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.21 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 294.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.551267672727272 |
| Inchi | InChI=1S/C20H26N2/c1-19(2)12-8-9-20(3)15(10-12)17(22-19)11-14-13-6-4-5-7-16(13)21-18(14)20/h4-7,12,15,17,21-22H,8-11H2,1-3H3/t12-,15+,17+,20+/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3C[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