Basic information
- CAS
57498-88-1- Standard SMILES
C=C1C(=O)OC2/C=C(\CO)C3OC3C3OC3(C)CC(OC(=O)/C(=C/C)COC(C)=O)C12- InChIKey
XUMWIQSSHLAZBI-WNCIRQTPSA-N- Molecular formula
- C22H26O9
- Average molar mass
- 434.4 g/mol
- Monoisotopic mass
- 434.1576824
Names & identifiers
- Preferred name
- Liscunditrin
- IUPAC
- [(10E)-10-(hydroxymethyl)-4-methyl-15-methylidene-14-oxo-5,8,13-trioxatetracyclo[10.3.0.04,6.07,9]pentadec-10-en-2-yl] (E)-2-(acetyloxymethyl)but-2-enoate
- English name
- (Z)-2-Acetoxymethyl-2-butenoic acid [(1aR,1bS,2aS,3Z,4aR,7aR,8R,9aR)-1a,1b,2a,4a,6,7,7a,8,9,9a-decahydro-3-hydroxymethyl-9a-methyl-7-methylene-6-oxobisoxireno[5,6:7,8]cyclodeca[1,2-b]furan-8-yl] ester
- Molecular formula
- C22H26O9
- Molecular weight
- 434.44
Names & synonyms
NSC354051MLS002701846LISCUNDITRINCHEMBL198429257498-88-1NSC-354051(Z)-2-Acetoxymethyl-2-butenoic acid [(1aR,1bS,2aS,3Z,4aR,7aR,8R,9aR)-1a,1b,2a,4a,6,7,7a,8,9,9a-decahydro-3-hydroxymethyl-9a-methyl-7-methylene-6-oxobisoxireno[5,6:7,8]cyclodeca[1,2-b]furan-8-yl] ester2-Butenoic acid, 2-[(acetyloxy)methyl]-, (1aR,1bS,2aS,3Z,4aR,7aR,8R,9aR)-1a,1b,2a,4a,6,7,7a,8,9,9a-decahydro-3-(hydroxymethyl)-9a-methyl-7-methylene-6-oxobisoxireno[5,6:7,8]cyclodeca[1,2-b]furan-8-yl ester, (2Z)- (9CI)
Database identifiers
- CAS
57498-88-1- PubChem CID
- 5477757
- ChEMBL
CHEMBL1984292
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 887
Physicochemical properties
- Boiling point
- 625.1 · 625.1±55.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- pka
- 13.72 · 13.72±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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