(9Z,16S)-octadeca-9,17-dien-12,14-diyne-1,16-diol
PubChem CID: 145954541
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| Compound Synonyms | CHEMBL4167101 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 394.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (9Z,16S)-octadeca-9,17-dien-12,14-diyne-1,16-diol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Is Pains | False |
| Molecular Formula | C18H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ODKNULFBMLGPHW-SUZKBHRPSA-N |
| Fcsp3 | 0.5555555555555556 |
| Rotatable Bond Count | 11.0 |
| Compound Name | (9Z,16S)-octadeca-9,17-dien-12,14-diyne-1,16-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 274.193 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 274.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 274.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.678504799999999 |
| Inchi | InChI=1S/C18H26O2/c1-2-18(20)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19/h2,4,6,18-20H,1,3,5,7-9,11,13,15,17H2/b6-4-/t18-/m0/s1 |
| Smiles | C=C[C@@H](C#CC#CC/C=C\CCCCCCCCO)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Fruticosum (Plant) Rel Props:Source_db:cmaup_ingredients