Flabellidine
PubChem CID: 5462441
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| Compound Synonyms | Flabellidine, C09865, 6900-86-3, 1-[(1R,9S,10R,16R)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-6-yl]ethanone, DTXSID60420149, 1-((1R,9S,10R,16R)-16-methyl-6,14-diazatetracyclo(7.5.3.01,10.02,7)heptadec-2(7)-en-6-yl)ethanone, CHEBI:5068, DTXCID40370996, Q27106641 |
|---|---|
| Topological Polar Surface Area | 32.299 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 1-[(1R,9S,10R,16R)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-6-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C18H28N2O |
| Prediction Swissadme | 1.0 |
| Inchi Key | RBQBCMDKPKIDLR-MJXUCMMTSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -2.414 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.115 |
| Compound Name | Flabellidine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 288.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.22 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 288.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7151970000000003 |
| Inchi | InChI=1S/C18H28N2O/c1-12-9-14-10-17-16(6-4-8-20(17)13(2)21)18(11-12)15(14)5-3-7-19-18/h12,14-15,19H,3-11H2,1-2H3/t12-,14+,15-,18-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2CC3=C(CCCN3C(=O)C)[C@@]4(C1)[C@@H]2CCCN4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Chasmanthum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gaillardia Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients