(4aR,5aS,8aS,13aS,15aS,15bR)-6-methyl-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one
PubChem CID: 71455116
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2164942 |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 734.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4aR,5aS,8aS,13aS,15aS,15bR)-6-methyl-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one, iodide |
| Prediction Hob | 1.0 |
| Molecular Formula | C22H25IN2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LIBDXQBSPPMFEL-XBYWJECOSA-M |
| Fcsp3 | 0.5909090909090909 |
| Logs | -1.475 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.513 |
| Compound Name | (4aR,5aS,8aS,13aS,15aS,15bR)-6-methyl-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one, iodide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.096 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.096 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 476.3 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.728164044444445 |
| Inchi | InChI=1S/C22H25N2O2.HI/c1-24-8-7-22-15-4-2-3-5-16(15)23-19(25)11-17-20(21(22)23)14(10-18(22)24)13(12-24)6-9-26-17, /h2-6,14,17-18,20-21H,7-12H2,1H3, 1H/q+1, /p-1/t14-,17-,18-,20-,21-,22+,24?, /m0./s1 |
| Smiles | C[N+]12CC[C@@]34[C@@H]1C[C@@H]5[C@@H]6[C@@H]3N(C(=O)C[C@@H]6OCC=C5C2)C7=CC=CC=C47.[I-] |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients