Basic information
- CAS
68370-45-6- Standard SMILES
C=C(C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21- InChIKey
ZGDWDAMVZDRRQA-NQLMQOPMSA-N- Molecular formula
- C19H22O5
- Average molar mass
- 330.4 g/mol
- Monoisotopic mass
- 330.1467238
Overview
Aguerin B has been reported in Saussurea elegans, Saussurea amurensis, and other organisms with data available.
Names & identifiers
- Preferred name
- Aguerin B
- IUPAC
- [(3aR,4S,6aR,8S,9aR,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-methylprop-2-enoate
- English name
- 2-Methylpropenoic acid [(3aR,6aβ,9aβ,9bα)-dodecahydro-8α-hydroxy-3,6,9-tris(methylene)-2-oxoazuleno[4,5-b]furan-4β-yl] ester
- Molecular formula
- C19H22O5
- Molecular weight
- 330.38
Names & synonyms
Aguerin B68370-45-6[(3aR,4S,6aR,8S,9aR,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-methylprop-2-enoate((3aR,4S,6aR,8S,9aR,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-methylprop-2-enoateRefChem:110235Arguerin B4'-DeoxycynaropicrinCHEMBL520721SCHEMBL29352650DTXSID209879202-Propenoic 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(3aR,4S,6aR,8S,9aR,9bR)-8-Hydroxy-3,6,9-trimethylidene-2-oxododecahydroazuleno[4,5-b]furan-4-yl 2-methylprop-2-enoate
Show more names
2-Methylpropenoic acid [(3aR,6aβ,9aβ,9bα)-dodecahydro-8α-hydroxy-3,6,9-tris(methylene)-2-oxoazuleno[4,5-b]furan-4β-yl] ester2-Propenoic 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
8-Hydroxy-3,6,9-trimethylidene-2-oxododecahydroazuleno[4,5-b]furan-4-yl 2-methylprop-2-enoate
Properties
Computed structural properties
- XLogP
- 1.9
- 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
- 673
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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