Basic information
- Standard SMILES
C=C(C)[C@@H]1C[C@H](O)[C@]2(C(=O)O)CC[C@]3(C)[C@H](C[C@H]4OC(=O)C[C@@H](O)[C@]5(C)[C@@H]4[C@@]3(C)CC[C@H]5C(=C)C)[C@@H]12- InChIKey
ZLXPGZOSKBAEMR-NURNRRRVSA-N- Molecular formula
- C30H44O6
- Average molar mass
- 500.7 g/mol
- Monoisotopic mass
- 500.31378913
Overview
22Alpha-Hydroxychiisanogenin has been reported in Eleutherococcus divaricatus and Eleutherococcus sessiliflorus with data available.
Names & identifiers
- Preferred name
- 22Alpha-Hydroxychiisanogenin
- IUPAC
- (1R,2R,5S,6S,8R,9R,10R,12R,16R,17S,18S,21S)-6,16-dihydroxy-1,2,17-trimethyl-14-oxo-8,18-bis(prop-1-en-2-yl)-13-oxapentacyclo[10.8.1.02,10.05,9.017,21]henicosane-5-carboxylic acid
Names & synonyms
(1R,2R,5S,6S,8R,9R,10R,12R,16R,17S,18S,21S)-6,16-dihydroxy-1,2,17-trimethyl-14-oxo-8,18-bis(prop-1-en-2-yl)-13-oxapentacyclo[10.8.1.02,10.05,9.017,21]henicosane-5-carboxylic acid22Alpha-Hydroxychiisanogenin(1R,2R,5S,6S,8R,9R,10R,12R,16R,17S,18S,21S)-6,16-dihydroxy-1,2,17-trimethyl-14-oxo-8,18-bis(prop-1-en-2-yl)-13-oxapentacyclo(10.8.1.02,10.05,9.017,21)henicosane-5-carboxylic acidRefChem:89748193093-87-7CHEMBL2063162
Database identifiers
- ChEMBL
CHEMBL2063162- Nikkaji
- J1.299.771J
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 1,020
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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