(13R)-13-butoxy-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine
PubChem CID: 163044873
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 604.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (13R)-13-butoxy-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C25H27NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LWBDYAJQTBSCET-RUZDIDTESA-N |
| Fcsp3 | 0.36 |
| Logs | -7.532 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.102 |
| Compound Name | (13R)-13-butoxy-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 421.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 421.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 421.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.89159208387097 |
| Inchi | InChI=1S/C25H27NO5/c1-5-6-11-29-25-22-16(9-10-19(27-3)24(22)28-4)17-8-7-15-12-20-21(31-14-30-20)13-18(15)23(17)26(25)2/h7-10,12-13,25H,5-6,11,14H2,1-4H3/t25-/m1/s1 |
| Smiles | CCCCO[C@@H]1C2=C(C=CC(=C2OC)OC)C3=C(N1C)C4=CC5=C(C=C4C=C3)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Xanthochymus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Nicotiana Plumbaginifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pueraria Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients