callysponginol sulfonic acid A
PubChem CID: 11123673
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| Compound Synonyms | callysponginol sulfonic acid A, CHEBI:71328, (Z,2R)-2-sulfooxytetracos-17-en-3-ynoic Acid, (2R,17Z)-2-(sulfooxy)tetracos-17-en-3-ynoic acid, CHEMBL1207978, Q27139515 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (Z,2R)-2-sulfooxytetracos-17-en-3-ynoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 8.8 |
| Molecular Formula | C24H42O6S |
| Prediction Swissadme | 0.0 |
| Inchi Key | YDLFOQAKBQDMDP-XBKFQHLESA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -2.609 |
| Rotatable Bond Count | 20.0 |
| Logd | 2.792 |
| Compound Name | callysponginol sulfonic acid A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.27 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.27 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.926598200000001 |
| Inchi | InChI=1S/C24H42O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24(25)26)30-31(27,28)29/h7-8,23H,2-6,9-20H2,1H3,(H,25,26)(H,27,28,29)/b8-7-/t23-/m1/s1 |
| Smiles | CCCCCC/C=C\CCCCCCCCCCCCC#C[C@H](C(=O)O)OS(=O)(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Turtschaninovii (Plant) Rel Props:Source_db:cmaup_ingredients