6H-Benzo[f][1,3]benzodioxolo[5,6-a]quinolizine, 7,12b,13,14-tetrahydro-2,3-dimethoxy-, (12bS)-
PubChem CID: 6482977
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 6H-Benzo[f][1,3]benzodioxolo[5,6-a]quinolizine, 7,12b,13,14-tetrahydro-2,3-dimethoxy-, (12bS)- |
|---|---|
| Topological Polar Surface Area | 40.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S)-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-2,4(8),9,14,16,18-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C20H21NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BKWGMBUSNLTNQE-HNNXBMFYSA-N |
| Fcsp3 | 0.4 |
| Logs | -5.438 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.575 |
| Compound Name | 6H-Benzo[f][1,3]benzodioxolo[5,6-a]quinolizine, 7,12b,13,14-tetrahydro-2,3-dimethoxy-, (12bS)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 339.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 339.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 339.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.529924200000001 |
| Inchi | InChI=1S/C20H21NO4/c1-22-17-8-13-3-4-15-14-9-20-19(24-11-25-20)7-12(14)5-6-21(15)16(13)10-18(17)23-2/h7-10,15H,3-6,11H2,1-2H3/t15-/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1)CC[C@@H]3N2CCC4=CC5=C(C=C34)OCO5)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Mairei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alstonia Scholaris (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients