[(1S,6S,8S,9E)-4,13-dimethyl-2-oxo-13-azatricyclo[7.7.0.01,6]hexadeca-3,9-dien-8-yl] acetate
PubChem CID: 14487540
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| Topological Polar Surface Area | 46.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 577.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,6S,8S,9E)-4,13-dimethyl-2-oxo-13-azatricyclo[7.7.0.01,6]hexadeca-3,9-dien-8-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C19H27NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LNHSQQAPPKUUCZ-IBCZEEAWSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -2.382 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.465 |
| Compound Name | [(1S,6S,8S,9E)-4,13-dimethyl-2-oxo-13-azatricyclo[7.7.0.01,6]hexadeca-3,9-dien-8-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 317.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 317.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 317.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6714598000000005 |
| Inchi | InChI=1S/C19H27NO3/c1-13-10-15-12-17(23-14(2)21)16-6-4-8-20(3)9-5-7-19(15,16)18(22)11-13/h6,11,15,17H,4-5,7-10,12H2,1-3H3/b16-6-/t15-,17-,19-/m0/s1 |
| Smiles | CC1=CC(=O)[C@]/23CCCN(CC/C=C2/[C@H](C[C@@H]3C1)OC(=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Laurifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gunnera Perpensa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Petiveria Alliacea (Plant) Rel Props:Source_db:cmaup_ingredients