(1S,9R,10R,16R)-14,16-dimethyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-5-one
PubChem CID: 6916253
Connections displayed (default: 10).
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| Compound Synonyms | 596-55-4, DTXSID30420151, NS00094686 |
|---|---|
| Topological Polar Surface Area | 32.299 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,9R,10R,16R)-14,16-dimethyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C17H26N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXJHQEWSHQXRPH-ZFRZLUBXSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -2.365 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.625 |
| Compound Name | (1S,9R,10R,16R)-14,16-dimethyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 274.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.205 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 274.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8139296 |
| Inchi | InChI=1S/C17H26N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h11-13H,3-10H2,1-2H3,(H,18,20)/t11-,12-,13-,17+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2CC3=C(CCC(=O)N3)[C@]4(C1)[C@@H]2CCCN4C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Repens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Berberis Tschonoskiana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Thalictrum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Thalictrum Rugosum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Xanthorhiza Simplicissima (Plant) Rel Props:Source_db:cmaup_ingredients