(Z,3S,8S)-octadec-9-en-4,6-diyne-1,3,8,18-tetrol
PubChem CID: 156020522
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| Compound Synonyms | CHEMBL4648402 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 415.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (Z,3S,8S)-octadec-9-en-4,6-diyne-1,3,8,18-tetrol |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C18H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GQLYHAXOABQIKK-MQSXSKFUSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.172 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.357 |
| Compound Name | (Z,3S,8S)-octadec-9-en-4,6-diyne-1,3,8,18-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 308.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4058916 |
| Inchi | InChI=1S/C18H28O4/c19-15-10-6-4-2-1-3-5-7-11-17(21)12-8-9-13-18(22)14-16-20/h7,11,17-22H,1-6,10,14-16H2/b11-7-/t17-,18+/m0/s1 |
| Smiles | C(CCCCO)CCC/C=C\[C@@H](C#CC#C[C@H](CCO)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oplopanax Horridus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients