(1S,4S,9S,12S)-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.04,9]hexadec-14-ene-10,16-dione
PubChem CID: 60145172
Connections displayed (default: 10).
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| Topological Polar Surface Area | 37.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 537.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4S,9S,12S)-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.04,9]hexadec-14-ene-10,16-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C17H23NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UNCCQWHNCFTCHS-CLROSIBMSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -1.593 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.725 |
| Compound Name | (1S,4S,9S,12S)-5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.04,9]hexadec-14-ene-10,16-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 273.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 273.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 273.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1397312 |
| Inchi | InChI=1S/C17H23NO2/c1-11-8-12-10-15(20)17-5-3-7-18(2)13(17)4-6-16(12,17)14(19)9-11/h9,12-13H,3-8,10H2,1-2H3/t12-,13-,16+,17-/m0/s1 |
| Smiles | CC1=CC(=O)[C@]23CC[C@H]4[C@@]2(CCCN4C)C(=O)C[C@@H]3C1 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycopodium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients