Neostenine
PubChem CID: 11536426
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| Compound Synonyms | Neostenine, 477953-07-4, (1S,9R,10R,11R,14S,15R,16R)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one, SCHEMBL20052034, HY-N3197, AKOS032961669, FS-9914, DA-66030, CS-0023552 |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,9R,10R,11R,14S,15R,16R)-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C17H27NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ROIHYOJMCBKEER-FGBMJVKNSA-N |
| Fcsp3 | 0.9411764705882352 |
| Logs | -3.521 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.673 |
| Compound Name | Neostenine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 277.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 277.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 277.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5413792000000006 |
| Inchi | InChI=1S/C17H27NO2/c1-3-11-12-6-4-5-8-18-9-7-13(15(12)18)14-10(2)17(19)20-16(11)14/h10-16H,3-9H2,1-2H3/t10-,11+,12+,13-,14-,15+,16+/m0/s1 |
| Smiles | CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@@H](CC3)[C@H]4[C@@H]1OC(=O)[C@H]4C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Stemona Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients