Basic information
- Standard SMILES
C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CCC(=O)O)[C@H](C(=C)C)CC[C@]43C)[C@@H]12- InChIKey
GLRHOGWDMAVPRF-PEBBSWCFSA-N- Molecular formula
- C36H56O9
- Average molar mass
- 632.8 g/mol
- Monoisotopic mass
- 632.39243337
Overview
Acanthosessilioside A has been reported in Eleutherococcus sessiliflorus with data available.
Names & identifiers
- Preferred name
- Acanthosessilioside A
- IUPAC
- 3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-4,9,10-trimethyl-3,15-bis(prop-1-en-2-yl)-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid
Names & synonyms
Acanthosessilioside A3-((3S,4S,5R,8R,9R,10R,13S,14R,15R)-4,9,10-trimethyl-3,15-bis(prop-1-en-2-yl)-13-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxycarbonyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-4-yl)propanoic acid3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-4,9,10-trimethyl-3,15-bis(prop-1-en-2-yl)-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acidRefChem:108704CHEMBL2063155
Database identifiers
- ChEMBL
CHEMBL2063155- Nikkaji
- J3.081.472J
Properties
Computed structural properties
- XLogP
- 6.5
- Topological polar surface area
- 154 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 9
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,200
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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