Loganin pentaacetate
Basic information
- CAS
20586-11-2- Standard SMILES
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]2[C@@H](C)[C@@H](OC(C)=O)C[C@H]12- InChIKey
AEJMLRVPTZEQEF-HISSRJBZSA-N- Molecular formula
- C27H36O15
- Average molar mass
- 600.6 g/mol
- Monoisotopic mass
- 600.20542044
Overview
Loganin pentaacetate is a terpene glycoside.
Names & identifiers
- Preferred name
- Loganin pentaacetate
- IUPAC
- methyl (1S,4aS,6S,7R,7aS)-6-acetyloxy-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
- English name
- (1S)-1α-(2-O,3-O,4-O,6-O-Tetraacetyl-β-D-glucopyranosyloxy)-6α-acetoxy-7α-methyl-1,4aα,5,6,7,7aα-hexahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester
- Molecular formula
- C27H36O15
- Molecular weight
- 600.57
Names & synonyms
Loganin pentaacetate20586-11-2methyl (1S,4aS,6S,7R,7aS)-6-acetyloxy-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylateDTXSID40332074methyl (1S,4aS,6S,7R,7aS)-6-acetyloxy-7-methyl-1-((2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl)oxy-1,4a,5,6,7,7a-hexahydrocyclopenta(c)pyran-4-carboxylateLoganin pentaacetic acidRefChem:153949DTXCID90283168CHEBI:6514LMPR0102070030Q27107225Methyl (1S,4aS,6S,7R,7aS)-6-(acetyloxy)-7-methyl-1-[(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
Show more names
(1S)-1α-(2-O,3-O,4-O,6-O-Tetraacetyl-β-D-glucopyranosyloxy)-6α-acetoxy-7α-methyl-1,4aα,5,6,7,7aα-hexahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester(1S)-6α-(Acetyloxy)-1,4aα,5,6,7,7aα-hexahydro-7α-methyl-1α-[(2-O,3-O,4-O,6-O-tetraacetyl-β-D-glucopyranosyl)oxy]cyclopenta[c]pyran-4-carboxylic acid methyl ester
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 185 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 15
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 1,100
Experimental & physicochemical properties
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C10 isoprenoids (monoterpenes) [PR0102]
Physicochemical properties
- Melting point
- 142 °C · 142 °C
- Boiling point
- 622.6 · 622.6±55.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: Loganin pentaacetate is a terpene glycoside.
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