(3S)-3-hexatriacontyl-2,3-dihydropyran-6-one
PubChem CID: 162875478
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 582.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3-hexatriacontyl-2,3-dihydropyran-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 19.8 |
| Molecular Formula | C41H78O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXOPHIGECNIDJY-FAIXQHPJSA-N |
| Fcsp3 | 0.926829268292683 |
| Logs | -8.206 |
| Rotatable Bond Count | 35.0 |
| Logd | 5.537 |
| Compound Name | (3S)-3-hexatriacontyl-2,3-dihydropyran-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.6 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 603.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -13.730452600000005 |
| Inchi | InChI=1S/C41H78O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-40-37-38-41(42)43-39-40/h37-38,40H,2-36,39H2,1H3/t40-/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H]1COC(=O)C=C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agathosma Scaberula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Balanophora Harlandii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Euphorbia Biglandulosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lupinus Cosentinii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Polemonium Caeruleum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Strychnos Ledermannii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Viburnum Davidii (Plant) Rel Props:Source_db:cmaup_ingredients