Ethyl Tumonoate A
PubChem CID: 53493313
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| Compound Synonyms | ETHYL TUMONOATE A, CHEBI:69215, ethyl (2S)-1-((E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoyl)pyrrolidine-2-carboxylate, ethyl (2S)-1-[(E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carboxylate, Ethyl (2S)-1-((2R,3S,4E)-3-hydroxy-2,4-dimethyldodec-4-enoyl)pyrrolidine-2-carboxylic acid, Ethyl (2S)-1-[(2R,3S,4E)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carboxylic acid, ETHYL tumonoic acid a, CHEMBL1822612, DTXSID501046585, Q27137554 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 475.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | ethyl (2S)-1-[(E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C21H37NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ATSNGULFDLCUIL-BFJJTLHJSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -4.442 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.054 |
| Compound Name | Ethyl Tumonoate A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 367.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 367.272 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 367.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.4295860000000005 |
| Inchi | InChI=1S/C21H37NO4/c1-5-7-8-9-10-11-13-16(3)19(23)17(4)20(24)22-15-12-14-18(22)21(25)26-6-2/h13,17-19,23H,5-12,14-15H2,1-4H3/b16-13+/t17-,18+,19-/m1/s1 |
| Smiles | CCCCCCC/C=C(\C)/[C@H]([C@@H](C)C(=O)N1CCC[C@H]1C(=O)OCC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ammopiptanthus Mongolicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lespedeza Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Panax Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Silene Baccifera (Plant) Rel Props:Source_db:npass_chem_all