11-Methoxyibogamine
PubChem CID: 44566754
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| Compound Synonyms | 11-methoxyibogamine, CHEMBL468036 |
|---|---|
| Topological Polar Surface Area | 28.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 455.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (15S,17S,18S)-17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Is Pains | False |
| Molecular Formula | C20H26N2O |
| Prediction Swissadme | 1.0 |
| Inchi Key | UCIDWKVIQZIKEK-CATNNOJYSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.45 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.188 |
| Compound Name | 11-Methoxyibogamine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 310.205 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 310.205 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 310.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.391899417391304 |
| Inchi | InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-16(6-7-22(11-12)20(13)17)15-5-4-14(23-2)10-18(15)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13-,17?,20-/m0/s1 |
| Smiles | CC[C@H]1C[C@H]2CC3[C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Calcarea (Plant) Rel Props:Source_db:cmaup_ingredients