methyl (1S,4aS,5S,6R,7S,7aR)-5,6-diacetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
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methyl (1S,4aS,5S,6R,7S,7aR)-5,6-diacetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
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CAS No:
83348-25-8
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Formula:
C21H30O13
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Chemical Name:
methyl (1S,4aS,5S,6R,7S,7aR)-5,6-diacetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
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Synonyms:
83348-25-8;Barbatoside;DTXSID101003335;Cyclopenta(c)pyran-4-carboxylic acid, 5,6-bis(acetyloxy)-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-, methyl ester, (1S,4aS,5S,6R,7S,7aR)-;Methyl 5,6-bis(acetyloxy)-1-(hexopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
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CAS No:
methyl (1S,4aS,5S,6R,7S,7aR)-5,6-diacetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate Basic Attributes
490.5 g/mol
490.16864101 g/mol
Computed Properties
Molecular Weight:490.5
XLogP3:-1.2
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:13
Rotatable Bond Count:9
Exact Mass:490.16864101
Monoisotopic Mass:490.16864101
Topological Polar Surface Area:188
Heavy Atom Count:34
Complexity:813
Defined Atom Stereocenter Count:11
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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