Polygonatoside E
Basic information
- CAS
62601-66-5- Standard SMILES
C[C@@H]1CC[C@@]2(OC1)OC1CC3C4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@H](O)[C@H]7O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)C1[C@@H]2C- InChIKey
ITIHREDMQFPINE-JLAFIXGXSA-N- Molecular formula
- C51H82O23
- Average molar mass
- 1,063.2 g/mol
- Monoisotopic mass
- 1,062.52468886
Names & identifiers
- Preferred name
- Polygonatoside E
- IUPAC
- (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(5'R,6R,7S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Names & synonyms
62601-66-5RefChem:1096501Poligonatozid E
Database identifiers
- CAS
62601-66-5- PubChem CID
- 3085248
Properties
Computed structural properties
- XLogP
- -1.3
- Topological polar surface area
- 355 Ų
- Hydrogen bond donors
- 13
- Hydrogen bond acceptors
- 23
- Rotatable bonds
- 12
- Heavy atoms
- 74
- Formal charge
- 0
- Complexity
- 1,950
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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