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(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

HCID 178965366
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Basic information

Standard SMILES
C[C@H]1O[C@H](OC[C@@H]2O[C@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc(O)c4c3=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey
NYEMNXLOIMNTDU-KEEJWBQWSA-N
Molecular formula
C33H38O22
Average molar mass
786.6 g/mol
Monoisotopic mass
786.18547286

Overview

(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has been reported in Tulipa gesneriana with data available.

Names & identifiers

Preferred name
(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC
(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Properties

Computed structural properties

XLogP
-2.8
Topological polar surface area
362 Ų
Hydrogen bond donors
13
Hydrogen bond acceptors
22
Rotatable bonds
9
Heavy atoms
55
Formal charge
0
Complexity
1,400

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