(1S,4aS,5S,7aS)-1-(β-D-Glucopyranosyloxy)-5-hydroxy-7-({[(methyls ulfanyl)carbonyl]oxy}methyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyr an-4-carboxylic acid
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(1S,4aS,5S,7aS)-1-(β-D-Glucopyranosyloxy)-5-hydroxy-7-({[(methyls ulfanyl)carbonyl]oxy}methyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyr an-4-carboxylic acid
structure -
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CAS No:
18842-98-3
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Formula:
C18H24O12S
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Chemical Name:
(1S,4aS,5S,7aS)-1-(β-D-Glucopyranosyloxy)-5-hydroxy-7-({[(methyls ulfanyl)carbonyl]oxy}methyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyr an-4-carboxylic acid
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Synonyms:
paederosidic acid;
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CAS No:
(1S,4aS,5S,7aS)-1-(β-D-Glucopyranosyloxy)-5-hydroxy-7-({[(methyls ulfanyl)carbonyl]oxy}methyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyr an-4-carboxylic acid Basic Attributes
464.44100
464.09884737
Computed Properties
Molecular Weight:464.4
XLogP3:-2.3
Hydrogen Bond Donor Count:6
Hydrogen Bond Acceptor Count:13
Rotatable Bond Count:8
Exact Mass:464.09884737
Monoisotopic Mass:464.09884737
Topological Polar Surface Area:218
Heavy Atom Count:31
Complexity:754
Defined Atom Stereocenter Count:9
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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CN
5 YRS
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