(9R,10R,11R,14S)-9,10,11,14-tetrahydroxyoctadec-12-ynoic acid
PubChem CID: 162849416
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 397.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (9R,10R,11R,14S)-9,10,11,14-tetrahydroxyoctadec-12-ynoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C18H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DTCUTCQYZMBUDK-BVIKNXMNSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -2.14 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.743 |
| Compound Name | (9R,10R,11R,14S)-9,10,11,14-tetrahydroxyoctadec-12-ynoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2137775999999993 |
| Inchi | InChI=1S/C18H32O6/c1-2-3-9-14(19)12-13-16(21)18(24)15(20)10-7-5-4-6-8-11-17(22)23/h14-16,18-21,24H,2-11H2,1H3,(H,22,23)/t14-,15+,16+,18+/m0/s1 |
| Smiles | CCCC[C@@H](C#C[C@H]([C@@H]([C@@H](CCCCCCCC(=O)O)O)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients