7-Hydroxy-8-methoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.0(4,9).0(16,20)]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one
PubChem CID: 5321910
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| Compound Synonyms | CHEBI:194522, 7-hydroxy-8-methoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.0(4,9).0(16,20)]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-8-methoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C20H21NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JUQBPFGIFICIIN-UHFFFAOYSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.976 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.777 |
| Compound Name | 7-Hydroxy-8-methoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.0(4,9).0(16,20)]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 355.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 355.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 355.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.950656461538462 |
| Inchi | InChI=1S/C20H21NO5/c1-21-6-5-13-8-18-19(26-11-25-18)9-14(13)17(23)7-12-3-4-16(22)20(24-2)15(12)10-21/h3-4,8-9,22H,5-7,10-11H2,1-2H3 |
| Smiles | CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)O)OC)OCO3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Larix Decidua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Mussotii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Thalictrum Minus (Plant) Rel Props:Source_db:cmaup_ingredients