(13S)-13-[[(13R)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]oxy]-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine
PubChem CID: 102464238
Connections displayed (default: 10).
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| Topological Polar Surface Area | 89.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (13S)-13-[[(13R)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]oxy]-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine |
| Prediction Hob | 1.0 |
| Xlogp | 8.4 |
| Molecular Formula | C42H36N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DJYDLNNCOAXITG-ZRKBJOGQSA-N |
| Fcsp3 | 0.238095238095238 |
| Logs | -9.679 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.204 |
| Compound Name | (13S)-13-[[(13R)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]oxy]-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 712.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 712.242 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 712.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.595573452830187 |
| Inchi | InChI=1S/C42H36N2O9/c1-43-37-25(9-7-21-15-31-33(17-27(21)37)51-19-49-31)23-11-13-29(45-3)39(47-5)35(23)41(43)53-42-36-24(12-14-30(46-4)40(36)48-6)26-10-8-22-16-32-34(52-20-50-32)18-28(22)38(26)44(42)2/h7-18,41-42H,19-20H2,1-6H3/t41-,42+ |
| Smiles | CN1[C@@H](C2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5)O[C@H]6C7=C(C=CC(=C7OC)OC)C8=C(N6C)C9=CC1=C(C=C9C=C8)OCO1 |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Colysis Pothifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Xanthochymus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Nicotiana Plumbaginifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pueraria Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients