(5S,16R)-5,16-dimethyl-12-methylidene-10-oxa-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane
PubChem CID: 5321464
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 12.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 658.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5S,16R)-5,16-dimethyl-12-methylidene-10-oxa-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C20H27NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | DDBDNECHPJPUTO-ZQMMTANVSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.276 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.622 |
| Compound Name | (5S,16R)-5,16-dimethyl-12-methylidene-10-oxa-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 297.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 297.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 297.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4796404 |
| Inchi | InChI=1S/C20H27NO/c1-11-8-19-9-18(3)16-17(2)5-4-6-20(16)13(19)7-12(11)22-15(19)14(20)21(18)10-17/h12-16H,1,4-10H2,2-3H3/t12?,13?,14?,15?,16?,17-,18-,19?,20?/m1/s1 |
| Smiles | C[C@]12CCCC34C1[C@]5(CC67C3CC(C(=C)C6)OC7C4N5C2)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Spiraea Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients