(2R,3aR,6E,6aS)-2-heptadecyl-3a-methyl-6-octadecylidene-6aH-furo[2,3-d][1,3]dioxol-5-one
PubChem CID: 10258508
Connections displayed (default: 10).
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| Topological Polar Surface Area | 44.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 733.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,3aR,6E,6aS)-2-heptadecyl-3a-methyl-6-octadecylidene-6aH-furo[2,3-d][1,3]dioxol-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 17.9 |
| Molecular Formula | C41H76O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CAOCEKNEUZPZQL-DDYONPIISA-N |
| Fcsp3 | 0.926829268292683 |
| Logs | -3.987 |
| Rotatable Bond Count | 32.0 |
| Logd | 3.037 |
| Compound Name | (2R,3aR,6E,6aS)-2-heptadecyl-3a-methyl-6-octadecylidene-6aH-furo[2,3-d][1,3]dioxol-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 632.574 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.574 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 633.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -12.948841000000002 |
| Inchi | InChI=1S/C41H76O4/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-41(3,45-40(37)42)44-38(43-39)36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2/h35,38-39H,4-34,36H2,1-3H3/b37-35+/t38-,39+,41-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCCC/C=C/1\[C@H]2[C@](O[C@@H](O2)CCCCCCCCCCCCCCCCC)(OC1=O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Fauriei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Arbuscula (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cheilanthes Mysurensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Citrus Reshni (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Dacrycarpus Imbricatus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lonchocarpus Urucu (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Myristica Argentea (Plant) Rel Props:Source_db:cmaup_ingredients