[(2R,14Z,20Z)-1-sulfooxytricosa-14,20-dien-3,5,10,12,22-pentayn-2-yl] hydrogen sulfate
PubChem CID: 5470011
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| Compound Synonyms | CHEMBL1208269 |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2R,14Z,20Z)-1-sulfooxytricosa-14,20-dien-3,5,10,12,22-pentayn-2-yl] hydrogen sulfate |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C23H24O8S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GQUYGXMGQSYNKX-BZEHIAJVSA-N |
| Fcsp3 | 0.391304347826087 |
| Logs | -0.224 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.918 |
| Compound Name | [(2R,14Z,20Z)-1-sulfooxytricosa-14,20-dien-3,5,10,12,22-pentayn-2-yl] hydrogen sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.091 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.091 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 492.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.565240200000002 |
| Inchi | InChI=1S/C23H24O8S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(31-33(27,28)29)22-30-32(24,25)26/h1,3-4,9-10,23H,5-8,15-17,22H2,(H,24,25,26)(H,27,28,29)/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)OS(=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