(2S,14Z,20Z)-tricosa-14,20-dien-3,5,10,12,22-pentayne-1,2-diol
PubChem CID: 17752718
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | QNUJNVFQFSGZFW-HBPAHATJSA-N |
| Fcsp3 | 0.391304347826087 |
| Rotatable Bond Count | 10.0 |
| Heavy Atom Count | 25.0 |
| Compound Name | (2S,14Z,20Z)-tricosa-14,20-dien-3,5,10,12,22-pentayne-1,2-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.178 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 747.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 332.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S,14Z,20Z)-tricosa-14,20-dien-3,5,10,12,22-pentayne-1,2-diol |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Prediction Hob | 0.0 |
| Esol | -4.3215466 |
| Inchi | InChI=1S/C23H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)22-24/h1,3-4,9-10,23-25H,5-8,15-17,22H2/b4-3-,10-9-/t23-/m0/s1 |
| Smiles | C#C/C=C\CCCC/C=C\C#CC#CCCCC#CC#C[C@@H](CO)O |
| Xlogp | 4.7 |
| Defined Bond Stereocenter Count | 2.0 |
| Molecular Formula | C23H24O2 |
- 1. Outgoing r'ship
FOUND_INto/from Jacobaea Maritima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Machilus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Thalictrum Baicalense (Plant) Rel Props:Source_db:cmaup_ingredients