Chlorogenicacidhemihydrate
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Chlorogenicacidhemihydrate
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CAS No:
6001-76-9
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Formula:
C32H38O19
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Chemical Name:
Chlorogenicacidhemihydrate
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Synonyms:
Chlorogenic acid hemihydrate;DTXSID80745381;C16H18O9.0.5H2O;O675;Chlorogenic acid hemihydrate, >=98.0% (T);001C769;(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid--water (2/1)
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CAS No:
Computed Properties
Molecular Weight:726.6
Hydrogen Bond Donor Count:13
Hydrogen Bond Acceptor Count:19
Rotatable Bond Count:10
Exact Mass:726.20072898
Monoisotopic Mass:726.20072898
Topological Polar Surface Area:331
Heavy Atom Count:51
Complexity:534
Defined Atom Stereocenter Count:8
Defined Bond Stereocenter Count:2
Covalently-Bonded Unit Count:3
Compound Is Canonicalized:Yes