Notoryne
PubChem CID: 23427873
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| Compound Synonyms | Notoryne, (2R,3S,5S)-3-bromo-5-[(2R,4S,5R)-4-chloro-5-[(Z)-pent-2-en-4-ynyl]oxolan-2-yl]-2-ethyloxolane, (2R,3S,5S)-3-bromo-5-((2R,4S,5R)-4-chloro-5-((Z)-pent-2-en-4-ynyl)oxolan-2-yl)-2-ethyloxolane, CHEBI:202160 |
|---|---|
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3S,5S)-3-bromo-5-[(2R,4S,5R)-4-chloro-5-[(Z)-pent-2-en-4-ynyl]oxolan-2-yl]-2-ethyloxolane |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C15H20BrClO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UEYIDOJUVGQGFO-QGWUDCLISA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.527 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.788 |
| Compound Name | Notoryne |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.034 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.034 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 347.67 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.283115999999999 |
| Inchi | InChI=1S/C15H20BrClO2/c1-3-5-6-7-13-11(17)9-15(19-13)14-8-10(16)12(4-2)18-14/h1,5-6,10-15H,4,7-9H2,2H3/b6-5-/t10-,11-,12+,13+,14-,15+/m0/s1 |
| Smiles | CC[C@@H]1[C@H](C[C@H](O1)[C@H]2C[C@@H]([C@H](O2)C/C=C\C#C)Cl)Br |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eleutherococcus Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lespedeza Davidii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Saponaria Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Solanum Aethiopicum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Tectona Grandis (Plant) Rel Props:Source_db:cmaup_ingredients