(E,3R,10S)-heptadec-8-en-4,6-diyne-3,10-diol
PubChem CID: 52914007
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| Compound Synonyms | CHEMBL4649643 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 369.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E,3R,10S)-heptadec-8-en-4,6-diyne-3,10-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C17H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VPAZVTJVMAHSHH-ODQHEUEKSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -4.502 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.249 |
| Compound Name | (E,3R,10S)-heptadec-8-en-4,6-diyne-3,10-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 262.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6730366 |
| Inchi | InChI=1S/C17H26O2/c1-3-5-6-7-11-14-17(19)15-12-9-8-10-13-16(18)4-2/h12,15-19H,3-7,11,14H2,1-2H3/b15-12+/t16-,17+/m1/s1 |
| Smiles | CCCCCCC[C@@H](/C=C/C#CC#C[C@@H](CC)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