Basic information
- CAS
138551-27-6- Standard SMILES
CCCCCC(O)CCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H]2CCC([C@@H](O)CCCCCCCCCCCCC3=CC(C)OC3=O)O2)O1- InChIKey
XZNOZEYKFBKGEY-HQQUWUECSA-N- Molecular formula
- C37H66O7
- Average molar mass
- 622.9 g/mol
- Monoisotopic mass
- 622.48085444
Names & identifiers
- Preferred name
- 4-[(13S)-13-[(5S)-5-[(2S,5S)-5-[(1R)-1,6-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one
- IUPAC
- 4-[(13S)-13-[(5S)-5-[(2S,5S)-5-[(1R)-1,6-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one
- English name
- 2(5H)-Furanone, 3-[(13R)-13-[(2R,2'R,5R,5'R)-5'-[(1S)-1,6-dihydroxyundecyl]octahydro[2,2'-bifuran]-5-yl]-13-hydroxytridecyl]-5-methyl-, rel-
- Molecular formula
- C37H66O7
- Molecular weight
- 622.92
Names & synonyms
Motrilin2(5H)-Furanone, 3-[(13R)-13-[(2R,2'R,5R,5'R)-5'-[(1S)-1,6-dihydroxyundecyl]octahydro[2,2'-bifuran]-5-yl]-13-hydroxytridecyl]-5-methyl-, rel-
Database identifiers
- CAS
138551-27-6- PubChem CID
- 178503
Properties
Computed structural properties
- XLogP
- 9.3
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 25
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 801
Physicochemical properties
- Melting point
- 31 · 31-32 °C(Solv: chloroform (67-66-3))
- Boiling point
- 763.2 · 763.2±40.0 °C(Predicted)
- Density
- 1.054 · 1.054±0.06 g/cm3(Predicted)
- pka
- 14.45 · 14.45±0.20(Predicted)
Chemistry & industry
Applications
DescriptionMotrilin is an acetogenin and potential anti-cancer reagent.
Suppliers1 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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