2-methyl-4-[2,8,11-trihydroxy-11-[5-(1-hydroxypentadecyl)oxolan-2-yl]undecyl]-2H-furan-5-one
Basic information
- CAS
172586-14-0- Standard SMILES
CCCCCCCCCCCCCCC(O)C1CCC(C(O)CCC(O)CCCCCC(O)CC2=CC(C)OC2=O)O1- InChIKey
NBVJDUCRUAUMAA-UHFFFAOYSA-N- Molecular formula
- C35H64O7
- Average molar mass
- 596.9 g/mol
- Monoisotopic mass
- 596.46520438
Overview
cis-Goniothalamicin has been reported in Annona muricata with data available.
Names & identifiers
- Preferred name
- 2-methyl-4-[2,8,11-trihydroxy-11-[5-(1-hydroxypentadecyl)oxolan-2-yl]undecyl]-2H-furan-5-one
- IUPAC
- 2-methyl-4-[2,8,11-trihydroxy-11-[5-(1-hydroxypentadecyl)oxolan-2-yl]undecyl]-2H-furan-5-one
Names & synonyms
2-methyl-4-[2,8,11-trihydroxy-11-[5-(1-hydroxypentadecyl)oxolan-2-yl]undecyl]-2H-furan-5-oneNSC617594cis-Goniothalamicin172586-14-0CHEMBL2002469NSC-617594NCI60_005295DB-0853441401812-26-7
Database identifiers
- CAS
172586-14-0- PubChem CID
- 357928
- ChEMBL
CHEMBL2002469
Properties
Computed structural properties
- XLogP
- 8.8
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 26
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 726
Experimental & physicochemical properties
Melting Point80 °C
Physical DescriptionSolid
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
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Related reactions
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Compound notes
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