Basic information
- CAS
1422514-69-9- Standard SMILES
COc1ccc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O)cc1OC- InChIKey
YMPYAGUNPNITIL-AHKCGJDQSA-N- Molecular formula
- C22H22O11
- Average molar mass
- 462.4 g/mol
- Monoisotopic mass
- 462.11621151
Overview
(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-2-hydroxybutanedioic acid has been reported in Actaea dahurica and Actaea racemosa with data available.
Names & identifiers
- Preferred name
- Cimifugic acid G
- IUPAC
- (2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-2-hydroxybutanedioic acid
Names & synonyms
Cimifugic acid GCHEMBL479308DTXSID8013532401422514-69-9InChI=1/C22H22O11/c1-31-16-7-4-12(10-17(16)32-2)5-8-18(25)33-19(20(26)27)22(30,21(28)29)11-13-3-6-14(23)15(24)9-13/h3-10,19,23-24,30H,11H2,1-2H3,(H,26,27)(H,28,29)/b8-5+/t19?,22-/m1/s
Database identifiers
- CAS
1422514-69-9- PubChem CID
- 11655574
- DTXSID
DTXSID801353240- ChEMBL
CHEMBL479308- Nikkaji
- J2.305.243A
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 180 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 11
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 723
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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