(8E,10E,12S)-heptadeca-8,10-dien-4,6-diyne-1,12-diol
PubChem CID: 11108083
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| Compound Synonyms | Virol A, (8E,10E,12S)-heptadeca-8,10-dien-4,6-diyne-1,12-diol, CHEMBL423178, CHEBI:197119, NS00094450, C19993, (8E,10E,12S)-8,10-Heptadecadiene-4,6-diyne-1,12-diol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q9ES14 |
| Iupac Name | (8E,10E,12S)-heptadeca-8,10-dien-4,6-diyne-1,12-diol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Is Pains | False |
| Molecular Formula | C17H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UYZBGAFJAALREV-WHLLTAFYSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -4.018 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.007 |
| Compound Name | (8E,10E,12S)-heptadeca-8,10-dien-4,6-diyne-1,12-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 260.178 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 260.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 260.399 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.3140373999999992 |
| Inchi | InChI=1S/C17H24O2/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18/h7,9,12,15,17-19H,2-3,10-11,13-14,16H2,1H3/b9-7+,15-12+/t17-/m0/s1 |
| Smiles | CCCCC[C@@H](/C=C/C=C/C#CC#CCCCO)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cicuta Virosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all