Basic information
- CAS
182074-35-7- Standard SMILES
CCCCCCCCCCC(O)C(O)CCC(O)C1CCC(C2CCC(CCCCCCCC(O)CC3=CC(C)OC3=O)O2)O1- InChIKey
XPAKKKLOWFSUAV-UHFFFAOYSA-N- Molecular formula
- C37H66O8
- Average molar mass
- 638.9 g/mol
- Monoisotopic mass
- 638.47576906
Overview
Rollidecin A has been reported in Annona mucosa with data available.
Names & identifiers
- Preferred name
- Rollidecin A
- IUPAC
- 4-[2-hydroxy-9-[5-[5-(1,4,5-trihydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
Names & synonyms
Rollidecin A3-(2-hydroxy-9-{5-[5-(1,4,5-trihydroxypentadecyl)oxolan-2-yl]oxolan-2-yl}nonyl)-5-methyl-2,5-dihydrofuran-2-one4-[2-hydroxy-9-[5-[5-(1,4,5-trihydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one3-(2-hydroxy-9-(5-(5-(1,4,5-trihydroxypentadecyl)oxolan-2-yl)oxolan-2-yl)nonyl)-5-methyl-2,5-dihydrofuran-2-one4-(2-hydroxy-9-(5-(5-(1,4,5-trihydroxypentadecyl)oxolan-2-yl)oxolan-2-yl)nonyl)-2-methyl-2H-furan-5-oneRefChem:179783SCHEMBL31237746
Database identifiers
- CAS
182074-35-7- PubChem CID
- 5116866
Properties
Computed structural properties
- XLogP
- 8.2
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 25
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 833
Experimental & physicochemical properties
Melting Point60 - 61 °C
Physical DescriptionSolid
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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