Basic information
- CAS
68370-46-7- Standard SMILES
C=C1CC(OC(=O)C(C)C)C2C(=C)C(=O)O[C@@H]2C2C(=C)[C@@H](O)CC12- InChIKey
KCMNJMYYSFJSAZ-XIZJWTTESA-N- Molecular formula
- C19H24O5
- Average molar mass
- 332.4 g/mol
- Monoisotopic mass
- 332.16237386
Overview
Aguerin A has been reported in Saussurea amurensis, Hemisteptia lyrata, and other organisms with data available.
Names & identifiers
- Preferred name
- Aguerin A
- IUPAC
- [(8S,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate
- English name
- 2-Methylpropionic acid [(3aR,6aβ,9aβ,9bα)-dodecahydro-8α-hydroxy-3,6,9-tris(methylene)-2-oxoazuleno[4,5-b]furan-4β-yl] ester
- Molecular formula
- C19H24O5
- Molecular weight
- 332.39
Names & synonyms
Aguerin ADTXSID8032663968370-46-7[(8S,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate((8S,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-4-yl) 2-methylpropanoate(3AR,4S,6ar,8S,9ar,9BR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-dodecahydroazuleno(4,5-b)furan-4-yl 2-methylpropanoic acid(3AR,4S,6ar,8S,9ar,9BR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-dodecahydroazuleno[4,5-b]furan-4-yl 2-methylpropanoic acidRefChem:110234DTXCID20277752SCHEMBL31092250Azuleno[4, propanoic acid deriv.NSC606744
Show more names
2-Methylpropionic acid [(3aR,6aβ,9aβ,9bα)-dodecahydro-8α-hydroxy-3,6,9-tris(methylene)-2-oxoazuleno[4,5-b]furan-4β-yl] esterPropanoic acid, 2-methyl-, (3aR,4S,6aR,8S,9aR,9bR)-dodecahydro-8-hydroxy-3,6,9-tris(methylene)-2-oxoazuleno[4,5-b]furan-4-yl ester
NSC-606744(8S,9bR)-8-Hydroxy-3,6,9-trimethylidene-2-oxododecahydroazuleno[4,5-b]furan-4-yl 2-methylpropanoatePropanoic acid, dodecahydro-8-hydroxy-3,6,9-tris(methylene)-2-oxoazuleno- [4,5-b]furan-4-yl ester,
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 72.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 632
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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