2-[(17S,18S,19S,20R)-17-acetyloxy-20-[(2S,3S,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-carboxy-18,19,21-trihydroxy-16-methylhenicosyl]-6-hydroxybenzoic acid
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![2-[(17S,18S,19S,20R)-17-acetyloxy-20-[(2S,3S,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-carboxy-18,19,21-trihydroxy-16-methylhenicosyl]-6-hydroxybenzoic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/ac54f0be6a3a4ff1b499b389c6fe3dc1.png "2-[(17S,18S,19S,20R)-17-acetyloxy-20-[(2S,3S,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-carboxy-18,19,21-trihydroxy-16-methylhenicosyl]-6-hydroxybenzoic acid")
2-[(17S,18S,19S,20R)-17-acetyloxy-20-[(2S,3S,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-carboxy-18,19,21-trihydroxy-16-methylhenicosyl]-6-hydroxybenzoic acid
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CAS No:
160471-36-3
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Formula:
C40H64O17
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Chemical Name:
2-[(17S,18S,19S,20R)-17-acetyloxy-20-[(2S,3S,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-carboxy-18,19,21-trihydroxy-16-methylhenicosyl]-6-hydroxybenzoic acid
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Synonyms:
caloporoside;160471-36-3;DTXSID90936304;2-O-Acetyl-5-O-(2-O-acetylhexopyranosyl)-2-C-[17-(2-carboxy-3-hydroxyphenyl)heptadecan-2-yl]hexonic acid;D-Mannonic acid, 5-O-(2-O-acetyl-beta-D-mannopyranosyl)-, 16-(2-carboxy-3-hydroxyphenyl)-1-methylhexadecyl ester, 2-acetate, (R)-
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CAS No:
2-[(17S,18S,19S,20R)-17-acetyloxy-20-[(2S,3S,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-carboxy-18,19,21-trihydroxy-16-methylhenicosyl]-6-hydroxybenzoic acid Basic Attributes
816.9 g/mol
816.41435057 g/mol
Computed Properties
Molecular Weight:816.9
XLogP3:5.9
Hydrogen Bond Donor Count:9
Hydrogen Bond Acceptor Count:17
Rotatable Bond Count:30
Exact Mass:816.41435057
Monoisotopic Mass:816.41435057
Topological Polar Surface Area:287
Heavy Atom Count:57
Complexity:1200
Defined Atom Stereocenter Count:9
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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