(4S)-3,4-dihydroxy-2-(13-phenyltridecanoyl)cyclohex-2-en-1-one
PubChem CID: 71357377
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| Compound Synonyms | 201936-13-2, (4S)-3,4-dihydroxy-2-(13-phenyltridecanoyl)cyclohex-2-en-1-one, DTXSID50781453 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-3,4-dihydroxy-2-(13-phenyltridecanoyl)cyclohex-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C25H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FGYICEIRWNGXRX-QHCPKHFHSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.426 |
| Rotatable Bond Count | 14.0 |
| Logd | 5.474 |
| Compound Name | (4S)-3,4-dihydroxy-2-(13-phenyltridecanoyl)cyclohex-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.132669248275863 |
| Inchi | InChI=1S/C25H36O4/c26-21(24-22(27)18-19-23(28)25(24)29)17-13-8-6-4-2-1-3-5-7-10-14-20-15-11-9-12-16-20/h9,11-12,15-16,23,28-29H,1-8,10,13-14,17-19H2/t23-/m0/s1 |
| Smiles | C1CC(=O)C(=C([C@H]1O)O)C(=O)CCCCCCCCCCCCC2=CC=CC=C2 |
| Nring | 5.0 |
| 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 Gentiana Makinoi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Metanarthecium Luteoviride (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pandanus Tectorius (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients