(4S)-3,4-dihydroxy-2-icos-14-enoylcyclohex-2-en-1-one
PubChem CID: 162963898
Connections displayed (default: 10).
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| Topological Polar Surface Area | 74.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-3,4-dihydroxy-2-icos-14-enoylcyclohex-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.2 |
| Molecular Formula | C26H44O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BCQDLHHHLROFBT-DEOSSOPVSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -3.093 |
| Rotatable Bond Count | 18.0 |
| Logd | 4.306 |
| Compound Name | (4S)-3,4-dihydroxy-2-icos-14-enoylcyclohex-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 420.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.7472308000000005 |
| Inchi | InChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(27)25-23(28)20-21-24(29)26(25)30/h6-7,24,29-30H,2-5,8-21H2,1H3/t24-/m0/s1 |
| Smiles | CCCCCC=CCCCCCCCCCCCCC(=O)C1=C([C@H](CCC1=O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Gaudichaudii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Metanarthecium Luteoviride (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pandanus Tectorius (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients