Basic information
- Standard SMILES
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@]4(O)[C@@]3(C)C(=O)C[C@H]3C(C)(C)[C@@H](OC(=O)/C=C/c5ccc(O)c(O)c5)CC[C@@]34C)[C@@H]12- InChIKey
IXNIDNPLPFLRTD-AJOHHVSBSA-N- Molecular formula
- C39H54O6
- Average molar mass
- 618.8 g/mol
- Monoisotopic mass
- 618.39203945
Overview
Querspicatin A has been reported in Lithocarpus elegans and Quercus obtusata with data available.
Names & identifiers
- Preferred name
- [(1R,3aR,5aR,5bS,7aS,9S,11aS,11bS,13aR,13bR)-11b-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-6-oxo-1-prop-1-en-2-yl-1,2,3,4,5,7,7a,9,10,11,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
- IUPAC
- [(1R,3aR,5aR,5bS,7aS,9S,11aS,11bS,13aR,13bR)-11b-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-6-oxo-1-prop-1-en-2-yl-1,2,3,4,5,7,7a,9,10,11,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Database identifiers
- Nikkaji
- J257.841G
Properties
Computed structural properties
- XLogP
- 8.7
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,270
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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