20-Epi-19,20-dihydro-decarbomethoxy vobasine
PubChem CID: 5317070
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| Compound Synonyms | 20-Epi-19,20-dihydro-decarbomethoxy vobasine, CHEBI:228979, (15R)-15-ethyl-15,17-dimethyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-one |
|---|---|
| Topological Polar Surface Area | 36.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 478.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (15R)-15-ethyl-15,17-dimethyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C20H26N2O |
| Prediction Swissadme | 1.0 |
| Inchi Key | MPSCNETWEOFXDJ-DHRDCHLVSA-N |
| Fcsp3 | 0.55 |
| Logs | -4.585 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.97 |
| Compound Name | 20-Epi-19,20-dihydro-decarbomethoxy vobasine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 310.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.205 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 310.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.609099417391304 |
| Inchi | InChI=1S/C20H26N2O/c1-4-20(2)12-22(3)14-9-13(20)10-18(23)19-16(11-14)15-7-5-6-8-17(15)21-19/h5-8,13-14,21H,4,9-12H2,1-3H3/t13?,14?,20-/m0/s1 |
| Smiles | CC[C@]1(CN(C2CC1CC(=O)C3=C(C2)C4=CC=CC=C4N3)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients