[(1R,10S,12S)-5-hydroxy-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraen-12-yl] acetate
PubChem CID: 52937473
Connections displayed (default: 10).
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| Topological Polar Surface Area | 59.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,10S,12S)-5-hydroxy-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraen-12-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C18H21NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PYDMGSCBOZAZJX-BVGQSLNGSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.381 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.25 |
| Compound Name | [(1R,10S,12S)-5-hydroxy-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraen-12-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 315.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 315.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 315.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1007312782608696 |
| Inchi | InChI=1S/C18H21NO4/c1-11(20)23-13-3-4-18-5-6-19(17(18)8-13)10-12-7-15(21)16(22-2)9-14(12)18/h3-4,7,9,13,17,21H,5-6,8,10H2,1-2H3/t13-,17+,18+/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@H]2[C@]3(CCN2CC4=CC(=C(C=C43)OC)O)C=C1 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Juncea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Atriplex Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Crinum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Crotalaria Crispata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Eupatorium Laevigatum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Haplopappus Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Hesperocyparis Arizonica (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Viburnum Lantana (Plant) Rel Props:Source_db:cmaup_ingredients