1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol
PubChem CID: 11652871
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| Compound Synonyms | CHEMBL490698, 213905-35-2, 1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol, BDBM50250299, AKOS040760799, FS-9562, CS-0148878, (11s,16r,z)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl acetate, (9Z,11S,16R)-dihydroxyoctadeca-9,17-dien-12,14-diyn-1-yl acetate, 11(s),16(r)-dihydroxyoctadeca-9z,17-diene-12,14-diyn-1-yl acetate, 11(S),16(R)-Dihydroxyoctadeca-9Z,17-diene12,14-diyn-1-yl acetate |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P34969 |
| Iupac Name | [(9Z,11S,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate |
| Prediction Hob | 0.0 |
| Target Id | NPT1785 |
| Xlogp | 3.9 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VVURZXYIXNNJCG-KOIKSQSCSA-N |
| Fcsp3 | 0.55 |
| Logs | -4.091 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.167 |
| Compound Name | 1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.566128 |
| Inchi | InChI=1S/C20H28O4/c1-3-19(22)14-11-12-16-20(23)15-10-8-6-4-5-7-9-13-17-24-18(2)21/h3,10,15,19-20,22-23H,1,4-9,13,17H2,2H3/b15-10-/t19-,20+/m1/s1 |
| Smiles | CC(=O)OCCCCCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all