(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-15,19-dihydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Basic information
- Standard SMILES
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@H](CO)CO2- InChIKey
UPXMNFSCVVTVFO-CHEDQLFDSA-N- Molecular formula
- C39H64O16
- Average molar mass
- 788.9 g/mol
- Monoisotopic mass
- 788.41943597
Overview
UPXMNFSCVVTVFO-CHEDQLFDSA-N has been reported in Magnolia officinalis and Scutellaria albida with data available.
Names & identifiers
- Preferred name
- (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-15,19-dihydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
- IUPAC
- (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-15,19-dihydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Properties
Computed structural properties
- XLogP
- -0.8
- Topological polar surface area
- 258 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 7
- Heavy atoms
- 55
- Formal charge
- 0
- Complexity
- 1,360
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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