Lyconnotine
PubChem CID: 442487
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| Compound Synonyms | Lyconnotine, 6900-93-2, DTXSID80331844, methyl 3-[(8R,9S,13S)-8-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5-dien-13-yl]-2-methylpropanoate, C09881, Methyl (2S)-3-((8R,9S,13S)-8-hydroxy-1-azatricyclo(7.3.1.0,)trideca-3,5-dien-13-yl)-2-methylpropanoic acid, Methyl (2S)-3-[(8R,9S,13S)-8-hydroxy-1-azatricyclo[7.3.1.0,]trideca-3,5-dien-13-yl]-2-methylpropanoic acid, methyl 3-((8R,9S,13S)-8-hydroxy-1-azatricyclo(7.3.1.05,13)trideca-3,5-dien-13-yl)-2-methylpropanoate, CHEBI:6595, DTXCID30282938, NS00094819, Q27107260 |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 484.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl 3-[(8R,9S,13S)-8-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-3,5-dien-13-yl]-2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C17H25NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YHPKLMGYAYSJRU-UYPCIZBGSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -2.334 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.971 |
| Compound Name | Lyconnotine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 291.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 291.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 291.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3906242000000004 |
| Inchi | InChI=1S/C17H25NO3/c1-12(16(20)21-2)11-17-13-5-3-9-18(17)10-4-6-14(17)15(19)8-7-13/h3,5,7,12,14-15,19H,4,6,8-11H2,1-2H3/t12?,14-,15-,17-/m1/s1 |
| Smiles | CC(C[C@@]12[C@@H]3CCCN1CC=CC2=CC[C@H]3O)C(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Spinulum Annotinum (Plant) Rel Props:Source_db:npass_chem_all