[(2R,14Z,20Z)-2-hydroxytricosa-14,20-dien-3,5,10,12,22-pentaynyl] hydrogen sulfate
PubChem CID: 21774473
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| Compound Synonyms | CHEMBL1207934 |
|---|---|
| Topological Polar Surface Area | 92.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 977.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2R,14Z,20Z)-2-hydroxytricosa-14,20-dien-3,5,10,12,22-pentaynyl] hydrogen sulfate |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C23H24O5S |
| Prediction Swissadme | 0.0 |
| Inchi Key | BSASCEAJPUCFDX-BZEHIAJVSA-N |
| Fcsp3 | 0.391304347826087 |
| Logs | -2.302 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.539 |
| Compound Name | [(2R,14Z,20Z)-2-hydroxytricosa-14,20-dien-3,5,10,12,22-pentaynyl] hydrogen sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.134 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.134 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.4402434 |
| Inchi | InChI=1S/C23H24O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(24)22-28-29(25,26)27/h1,3-4,9-10,23-24H,5-8,15-17,22H2,(H,25,26,27)/b4-3-,10-9-/t23-/m1/s1 |
| Smiles | C#C/C=C\CCCC/C=C\C#CC#CCCCC#CC#C[C@H](COS(=O)(=O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Turtschaninovii (Plant) Rel Props:Source_db:cmaup_ingredients