[(2S,12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dienyl] acetate
PubChem CID: 9800039
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| Compound Synonyms | CHEMBL464979, SCHEMBL8040161 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 426.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2S,12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dienyl] acetate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Is Pains | False |
| Molecular Formula | C23H40O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IBDVBNUJEGRVQN-UCRJRUTHSA-N |
| Fcsp3 | 0.7391304347826086 |
| Rotatable Bond Count | 19.0 |
| Compound Name | [(2S,12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dienyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.293 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 380.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 380.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.687727800000001 |
| Inchi | InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h7-8,10-11,23,26H,3-6,9,12-20H2,1-2H3/b8-7-,11-10-/t23-/m0/s1 |
| Smiles | CCCCC/C=C\C/C=C\CCCCCCCC(=O)C[C@@H](COC(=O)C)O |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Ruspoliana (Plant) Rel Props:Source_db:cmaup_ingredients