(1S,2S,4S,8S,9R,11S)-8-[(1E,3E,5E)-5-methylhepta-1,3,5-trienyl]-3-oxa-7-azatetracyclo[5.4.0.02,4.09,11]undecan-1-ol
PubChem CID: 163007220
Connections displayed (default: 10).
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| Topological Polar Surface Area | 36.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 509.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,4S,8S,9R,11S)-8-[(1E,3E,5E)-5-methylhepta-1,3,5-trienyl]-3-oxa-7-azatetracyclo[5.4.0.02,4.09,11]undecan-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C17H23NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HLRLKFALZVILBO-HCFCEQCNSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -3.175 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.328 |
| Compound Name | (1S,2S,4S,8S,9R,11S)-8-[(1E,3E,5E)-5-methylhepta-1,3,5-trienyl]-3-oxa-7-azatetracyclo[5.4.0.02,4.09,11]undecan-1-ol |
| Prediction Hob Swissadme | 1.0 |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.0316312 |
| Inchi | InChI=1S/C17H23NO2/c1-3-11(2)6-4-5-7-14-12-10-13(12)17(19)16-15(20-16)8-9-18(14)17/h3-7,12-16,19H,8-10H2,1-2H3/b6-4+,7-5+,11-3+/t12-,13+,14+,15+,16+,17+/m1/s1 |
| Smiles | C/C=C(\C)/C=C/C=C/[C@H]1[C@@H]2C[C@@H]2[C@]3(N1CC[C@H]4[C@@H]3O4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Gigantea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Andropogon Nardus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Clibadium Pentaneuron (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Croton Californicus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Croton Sparsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Culcitium Canescens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dendrobium Rotundatum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Eriostemon Fitzgeraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Espeletia Marcana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Malva Crispa (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Neoalsomitra Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Nolina Erumpens (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Petasites Niveus (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Piptolepis Leptospermoides (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Ratibida Latipalearis (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Solanum Toxicarium (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Weddellina Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients