(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[5-hydroxy-4-(methoxymethyl)-6-methylpyridin-3-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
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![(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[5-hydroxy-4-(methoxymethyl)-6-methylpyridin-3-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/aecedf4aa97e4ba2a789cda4d0b5f5ad.png "(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[5-hydroxy-4-(methoxymethyl)-6-methylpyridin-3-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid")
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[5-hydroxy-4-(methoxymethyl)-6-methylpyridin-3-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
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CAS No:
142628-28-2
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Formula:
C21H31NO14
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Chemical Name:
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[5-hydroxy-4-(methoxymethyl)-6-methylpyridin-3-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
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Synonyms:
Julibrine I;
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CAS No:
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[5-hydroxy-4-(methoxymethyl)-6-methylpyridin-3-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid Basic Attributes
521.46900
521.17445466 g/mol
Drug Information
3-hydroxy-5-hydroxymethyl-4-methoxymethyl-2-methylpyridine-5'-O-beta-glucuronopyranosyl(1-2)beta-glucopyranoside
Computed Properties
Molecular Weight:521.5
XLogP3:-3.3
Hydrogen Bond Donor Count:8
Hydrogen Bond Acceptor Count:15
Rotatable Bond Count:9
Exact Mass:521.17445466
Monoisotopic Mass:521.17445466
Topological Polar Surface Area:238
Heavy Atom Count:36
Complexity:716
Defined Atom Stereocenter Count:10
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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