Basic information
- Standard SMILES
COc1ccc(/C=C\C(=O)O[C@@H]2[C@H](O[C@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](OCCc3ccc(O)c(OC)c3)O[C@H]2CO[C@@H]2OC[C@](O)(CO)[C@H]2O)cc1O- InChIKey
OCXKGDMTXRHSHM-HOGZJGCWSA-N- Molecular formula
- C36H48O19
- Average molar mass
- 784.8 g/mol
- Monoisotopic mass
- 784.27897932
Overview
OCXKGDMTXRHSHM-HOGZJGCWSA-N has been reported in Phlomoides rotata with data available.
Names & identifiers
- Preferred name
- [(2S,3S,4R,5S,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
- IUPAC
- [(2S,3S,4R,5S,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
Properties
Computed structural properties
- XLogP
- -1.1
- Topological polar surface area
- 282 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 19
- Rotatable bonds
- 16
- Heavy atoms
- 55
- Formal charge
- 0
- Complexity
- 1,230
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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