Eupatundin
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Basic information
- CAS
20071-53-8- Standard SMILES
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)CC(=C)[C@@H]1[C@H](O)[C@H]3O[C@@]3(C)[C@@]12O- InChIKey
NFHWFFQENCGSQZ-VAGPNBDPSA-N- Molecular formula
- C20H24O7
- Average molar mass
- 376.4 g/mol
- Monoisotopic mass
- 376.1522031
Overview
Eupatundin is a sesquiterpene lactone.
Names & identifiers
- Preferred name
- Eupatundin
- IUPAC
- [(1R,2S,6R,7R,10R,11S,12R,14R)-1,11-dihydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (Z)-2-methylbut-2-enoate
- English name
- Eupatundin
- Molecular formula
- C20H24O7
- Molecular weight
- 376.4
Names & synonyms
EUPATUNDIN20071-53-8NSC 114566NSC114566C09448MLS002706562CHEMBL400347CHEBI:4939DTXSID10415121NSC-114566[(1R,2S,6R,7R,10R,11S,12R,14R)-1,11-dihydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (Z)-2-methylbut-2-enoateQ27106573
Show more names
(Z)-2-Methyl-2-butenoic acid (3aR,6aβ,7aα,8cα)-dodecahydro-7α,8bβ-dihydroxy-8aα-methyl-3,6-bis(methylene)-2-oxooxireno[2,3]azuleno[4,5-b]furan-4α-yl ester2-Butenoic acid, 2-methyl-, (3aR,4R,6aR,7S,7aR,8aR,8bR,8cS)-dodecahydro-7,8b-dihydroxy-8a-methyl-3,6-bis(methylene)-2-oxooxireno[2,3]azuleno[4,5-b]furan-4-yl ester, (2Z)-
(3aR,4R,6aR,7S,7aR,8aR,8bR,8cS)-7,8b-Dihydroxy-8a-methyl-3,6-dimethylidene-2-oxododecahydrooxireno[2,3]azuleno[4,5-b]furan-4-yl (2Z)-2-methylbut-2-enoate
Properties
Computed structural propertiesFilling in
- XLogP
- 0.6
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 798
Physicochemical properties
- Melting point
- 188 · 188-189 °C
- Boiling point
- 580.3 · 580.3±50.0 °C(Predicted)
- Density
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- pka
- 12.25 · 12.25±0.70(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: Eupatundin is a sesquiterpene lactone.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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