ajugamarin B1
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ajugamarin B1
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CAS No:
121521-88-8
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Formula:
C29H42O10
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Chemical Name:
ajugamarin B1
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Synonyms:
Butanoic acid,2-methyl-,(1R,4R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S)-2-(2,5-dihydro-5-oxo-3-furanyl)-2-hydroxyethyl]octahydro-5,6-dimethylspiro[naphthalene-1(2H),2′-oxiran]-4-yl ester,(2S)-;Butanoic acid,2-methyl-,8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[2-(2,5-dihydro-5-oxo-3-furanyl)-2-hydroxyethyl]octahydro-5,6-dimethylspiro[naphthalene-1(2H),2′-oxiran]-4-yl ester,[1R-[1α,4β(S*),4aβ,5β(S*),6α,8α,8aα]]-;(1R,4R,4aR,5S,6R,8S,8aR)-8-(Acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S)-2-(2,5-dihydro-5-oxo-3-furanyl)-2-hydroxyethyl]octahydro-5,6-dimethylspiro[naphthalene-1(2H),2′-oxiran]-4-yl (2S)-2-methylbutanoate;Ajugamarin B 1
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CAS No:
Computed Properties
Molecular Weight:550.6
XLogP3:2.4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:10
Rotatable Bond Count:12
Exact Mass:550.27779753
Monoisotopic Mass:550.27779753
Topological Polar Surface Area:138
Heavy Atom Count:39
Complexity:1040
Defined Atom Stereocenter Count:8
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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