7,8-Dimethoxy-2-methyl-17,19-dioxa-2-azatetracyclo[12.7.0.05,10.016,20]henicosa-1(21),5,7,9,14,16(20)-hexaen-11-one
PubChem CID: 163049442
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| Topological Polar Surface Area | 57.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 529.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,8-dimethoxy-2-methyl-17,19-dioxa-2-azatetracyclo[12.7.0.05,10.016,20]henicosa-1(21),5,7,9,14,16(20)-hexaen-11-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C21H23NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RHJBGPMDJNBXPF-UHFFFAOYSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -5.546 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.482 |
| Compound Name | 7,8-Dimethoxy-2-methyl-17,19-dioxa-2-azatetracyclo[12.7.0.05,10.016,20]henicosa-1(21),5,7,9,14,16(20)-hexaen-11-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 369.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 369.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 369.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.53227428888889 |
| Inchi | InChI=1S/C21H23NO5/c1-22-7-6-13-8-18(24-2)19(25-3)10-15(13)17(23)5-4-14-9-20-21(11-16(14)22)27-12-26-20/h8-11H,4-7,12H2,1-3H3 |
| Smiles | CN1CCC2=CC(=C(C=C2C(=O)CCC3=CC4=C(C=C31)OCO4)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Microstigma (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chrozophora Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients