2H-Oxocin-2-methanol, 7-bromo-8-ethyl-3,6,7,8-tetrahydro-alpha-2-penten-4-ynyl-, acetate, (E)-(alphaR,2R,7S,8R)-
PubChem CID: 6436276
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| Compound Synonyms | Laurencin, NSC 122763, AKOS040752441, 2H-Oxocin-2-methanol, 7-bromo-8-ethyl-3,6,7,8-tetrahydro-alpha-2-penten-4-ynyl-, acetate, (2R-(2alpha(R*(E)),7beta,8alpha))-, 2H-Oxocin-2-methanol, 7-bromo-8-ethyl-3,6,7,8-tetrahydro-alpha-2-penten-4-ynyl-, acetate, (E)-(alphaR,2R,7S,8R)- |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 433.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(E,1R)-1-[(2R,3S,5Z,8R)-3-bromo-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C17H23BrO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZFYWONYUPVGTQJ-GDHVPRBFSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -4.264 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.992 |
| Compound Name | 2H-Oxocin-2-methanol, 7-bromo-8-ethyl-3,6,7,8-tetrahydro-alpha-2-penten-4-ynyl-, acetate, (E)-(alphaR,2R,7S,8R)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.083 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.083 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 355.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.3304864 |
| Inchi | InChI=1S/C17H23BrO3/c1-4-6-7-11-16(20-13(3)19)17-12-9-8-10-14(18)15(5-2)21-17/h1,6-9,14-17H,5,10-12H2,2-3H3/b7-6+,9-8-/t14-,15+,16+,17+/m0/s1 |
| Smiles | CC[C@@H]1[C@H](C/C=C\C[C@@H](O1)[C@@H](C/C=C/C#C)OC(=O)C)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