[4-cyano-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxycyclopent-2-en-1-yl] hydrogen sulfate
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![[4-cyano-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxycyclopent-2-en-1-yl] hydrogen sulfate structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/f5085753393b42b5a738600b0a2c6401.png "[4-cyano-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxycyclopent-2-en-1-yl] hydrogen sulfate")
[4-cyano-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxycyclopent-2-en-1-yl] hydrogen sulfate
structure -
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CAS No:
99694-22-1
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Formula:
C18H27NO14S
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Chemical Name:
[4-cyano-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxycyclopent-2-en-1-yl] hydrogen sulfate
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Synonyms:
99694-22-1;Passicoccin;DTXSID30912541;4-Cyano-4-{[6-O-(6-deoxyhexopyranosyl)hexopyranosyl]oxy}cyclopent-2-en-1-yl hydrogen sulfate
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CAS No:
[4-cyano-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxycyclopent-2-en-1-yl] hydrogen sulfate Basic Attributes
513.5 g/mol
513.11522571 g/mol
Computed Properties
Molecular Weight:513.5
XLogP3:-4.3
Hydrogen Bond Donor Count:7
Hydrogen Bond Acceptor Count:15
Rotatable Bond Count:7
Exact Mass:513.11522571
Monoisotopic Mass:513.11522571
Topological Polar Surface Area:254
Heavy Atom Count:34
Complexity:900
Defined Atom Stereocenter Count:10
Undefined Atom Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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