(1R,13S,15R,18R)-9,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol
PubChem CID: 92211489
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 542.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,13S,15R,18R)-9,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C18H21NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QAHZAHIPKNLGAS-INKHSBHDSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -2.771 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.822 |
| Compound Name | (1R,13S,15R,18R)-9,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 331.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 331.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 331.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7286816000000007 |
| Inchi | InChI=1S/C18H21NO5/c1-21-10-3-4-18-12-6-13-17(24-9-23-13)16(22-2)11(12)7-19(8-15(18)20)14(18)5-10/h3-4,6,10,14-15,20H,5,7-9H2,1-2H3/t10-,14-,15-,18+/m0/s1 |
| Smiles | CO[C@@H]1C[C@H]2[C@]3(C=C1)[C@H](CN2CC4=C(C5=C(C=C34)OCO5)OC)O |
| Nring | 5.0 |
| 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