(4E,6S,7S,8E,12E)-tetradeca-4,8,12-trien-10-yne-1,6,7-triol
PubChem CID: 162995138
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 328.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4E,6S,7S,8E,12E)-tetradeca-4,8,12-trien-10-yne-1,6,7-triol |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C14H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BTNFVOSOJHJRTD-IFIIBHOOSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -2.696 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.47 |
| Compound Name | (4E,6S,7S,8E,12E)-tetradeca-4,8,12-trien-10-yne-1,6,7-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 236.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -1.7218281999999996 |
| Inchi | InChI=1S/C14H20O3/c1-2-3-4-5-7-10-13(16)14(17)11-8-6-9-12-15/h2-3,7-8,10-11,13-17H,6,9,12H2,1H3/b3-2+,10-7+,11-8+/t13-,14-/m0/s1 |
| Smiles | C/C=C/C#C/C=C/[C@@H]([C@H](/C=C/CCCO)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Erecta (Plant) Rel Props:Source_db:cmaup_ingredients