17-Methoxy-13-methyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,13,15,17-heptaen-11-one
PubChem CID: 44130138
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 511.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-methoxy-13-methyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,13,15,17-heptaen-11-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C18H13NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VNGXAACSTLPKAN-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -7.271 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.229 |
| Compound Name | 17-Methoxy-13-methyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,13,15,17-heptaen-11-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 307.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 307.084 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 307.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.589773608695652 |
| Inchi | InChI=1S/C18H13NO4/c1-9-3-10-4-11(21-2)5-13-12-6-15-16(23-8-22-15)7-14(12)18(20)19(9)17(10)13/h3-7H,8H2,1-2H3 |
| Smiles | CC1=CC2=CC(=CC3=C2N1C(=O)C4=CC5=C(C=C43)OCO5)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coptis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coptis Deltoidea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Coptis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Coptis Teeta (Plant) Rel Props:Source_db:cmaup_ingredients