(1S,9S,10R)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-12-one
PubChem CID: 11667062
Connections displayed (default: 10).
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| Topological Polar Surface Area | 59.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 562.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,9S,10R)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C19H23NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OWDQPILTDJLGCN-WTOJCKNJSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -2.264 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.086 |
| Compound Name | (1S,9S,10R)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-12-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 329.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 329.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 329.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3968552000000005 |
| Inchi | InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,10,12-13,22H,6-9H2,1-3H3/t12-,13-,19+/m0/s1 |
| Smiles | CN1CC[C@@]23C=C(C(=O)C[C@H]2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Citrus Tankan (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Fraxinus Excelsior (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Fritillaria Puqiensis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Magnolia Liliiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Swertia Leducii (Plant) Rel Props:Source_db:cmaup_ingredients