(2R)-2-[(13S)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]-4-methyl-2H-furan-5-one
PubChem CID: 46223681
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 802.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R)-2-[(13S)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]-4-methyl-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C26H23NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RXLNHGYZHDWPSP-ZJSXRUAMSA-N |
| Fcsp3 | 0.2692307692307692 |
| Logs | -6.609 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.768 |
| Compound Name | (2R)-2-[(13S)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]-4-methyl-2H-furan-5-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 445.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 445.153 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 445.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.71740807878788 |
| Inchi | InChI=1S/C26H23NO6/c1-13-9-21(33-26(13)28)24-22-15(7-8-18(29-3)25(22)30-4)16-6-5-14-10-19-20(32-12-31-19)11-17(14)23(16)27(24)2/h5-11,21,24H,12H2,1-4H3/t21-,24-/m1/s1 |
| Smiles | CC1=C[C@@H](OC1=O)[C@@H]2C3=C(C=CC(=C3OC)OC)C4=C(N2C)C5=CC6=C(C=C5C=C4)OCO6 |
| Nring | 6.0 |
| 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