Prelaureatin
PubChem CID: 10870702
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| Compound Synonyms | Prelaureatin, (2S,3S,5Z,8R)-8-[(1S)-1-bromopropyl]-2-[(Z)-pent-2-en-4-ynyl]-3,4,7,8-tetrahydro-2H-oxocin-3-ol, (2S,3S,5Z,8R)-8-((1S)-1-bromopropyl)-2-((Z)-pent-2-en-4-ynyl)-3,4,7,8-tetrahydro-2H-oxocin-3-ol, (2S,3S,5Z,8R)-8-(1-bromopropyl)-2-((Z)-pent-2-en-4-ynyl)-3,4,7,8-tetrahydro-2H-oxocin-3-ol, (2S,3S,5Z,8R)-8-(1-bromopropyl)-2-[(Z)-pent-2-en-4-ynyl]-3,4,7,8-tetrahydro-2H-oxocin-3-ol, 139610-22-3 |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3S,5Z,8R)-8-[(1S)-1-bromopropyl]-2-[(Z)-pent-2-en-4-ynyl]-3,4,7,8-tetrahydro-2H-oxocin-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C15H21BrO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OHHPIXHKUDAQAW-WVZXMNBZSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.373 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.468 |
| Compound Name | Prelaureatin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 312.072 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.072 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 313.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.8427569999999998 |
| Inchi | InChI=1S/C15H21BrO2/c1-3-5-6-11-15-13(17)9-7-8-10-14(18-15)12(16)4-2/h1,5-8,12-15,17H,4,9-11H2,2H3/b6-5-,8-7-/t12-,13-,14+,15-/m0/s1 |
| Smiles | CC[C@@H]([C@H]1C/C=C\C[C@@H]([C@@H](O1)C/C=C\C#C)O)Br |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 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 Isodon Flexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lespedeza Davidii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Saponaria Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Solanum Aethiopicum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Tectona Grandis (Plant) Rel Props:Source_db:cmaup_ingredients