Thalicsessine
PubChem CID: 441762
Connections displayed (default: 10).
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| Compound Synonyms | Thalicsessine, 113807-86-6, DTXSID40331623, C08714, (1S,5R,11R,14S,17S,18R)-7-(2-hydroxyethyl)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane-6,16,19-trione, 21-(2-Hydroxyethyl)-6,21-secohetisan-6,11,19-trione, AC1L9BM7, (1S,5R,11R,14S,17S,18R)-7-(2-hydroxyethyl)-5-methyl-12-methylidene-7-azahexacyclo(9.6.2.01,8.05,17.09,14.014,18)nonadecane-6,16,19-trione, CHEBI:9511, DTXCID90282717, Q27108419 |
|---|---|
| Topological Polar Surface Area | 74.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 834.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,5R,11R,14S,17S,18R)-7-(2-hydroxyethyl)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecane-6,16,19-trione |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C22H27NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SOOGRVQQQMCVQZ-YVFUZPLQSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -3.764 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.901 |
| Compound Name | Thalicsessine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 369.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 369.194 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 369.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2128582 |
| Inchi | InChI=1S/C22H27NO4/c1-11-9-21-10-14(25)16-20(2)4-3-5-22(16)17(21)15(26)12(11)8-13(21)18(22)23(6-7-24)19(20)27/h12-13,16-18,24H,1,3-10H2,2H3/t12-,13?,16-,17-,18?,20-,21+,22+/m1/s1 |
| Smiles | C[C@@]12CCC[C@]34[C@@H]1C(=O)C[C@]56[C@H]3C(=O)[C@H](CC5C4N(C2=O)CCO)C(=C)C6 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Minus (Plant) Rel Props:Source_db:cmaup_ingredients