6,6a,11,12-tetrahydro-8,9-dimethoxy-14H-dioxolo[4',5':7,8]isoquinolino[3,2-a]iosquinoline
PubChem CID: 8016594
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| Compound Synonyms | 6,6a,11,12-tetrahydro-8,9-dimethoxy-14H- dioxolo[4',5':7,8]isoquinolino[3,2-a]iosquinoline |
|---|---|
| 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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (13S)-16,17-dimethoxy-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H21NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UWEHVAXMSWXKRW-INIZCTEOSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.8 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.959 |
| Compound Name | 6,6a,11,12-tetrahydro-8,9-dimethoxy-14H-dioxolo[4',5':7,8]isoquinolino[3,2-a]iosquinoline |
| 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 | -4.126724200000001 |
| Inchi | InChI=1S/C20H21NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m0/s1 |
| Smiles | COC1=C(C=C2[C@@H]3CC4=C(CN3CCC2=C1)C5=C(C=C4)OCO5)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Justicia Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Papaver Commutatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all