(1R,3aS,7aR)-5-[(1R,2S)-2-carboxy-1-methyl-4-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylic acid
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![(1R,3aS,7aR)-5-[(1R,2S)-2-carboxy-1-methyl-4-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/6273c757ae444feaac097d7701f76725.png "(1R,3aS,7aR)-5-[(1R,2S)-2-carboxy-1-methyl-4-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylic acid")
(1R,3aS,7aR)-5-[(1R,2S)-2-carboxy-1-methyl-4-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylic acid
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CAS No:
28097-22-5
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Formula:
C27H44O5
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Chemical Name:
(1R,3aS,7aR)-5-[(1R,2S)-2-carboxy-1-methyl-4-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylic acid
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Synonyms:
3-oxo-6,7-seco-5beta-cholestane-6,7-dioic acid;butenandt's dihydroacid;28097-22-5;Butenandt's dihydroacid;3-Oxo-6,7-seco-5beta-cholestane-6,7-dioic acid;DTXSID80950832;6,7-Secocholestane-6,7-dioic acid, 3-oxo-, (5alpha)-;5-(2-Carboxy-1-methyl-4-oxocyclohexyl)-7a-methyl-1-(6-methylheptan-2-yl)octahydro-1H-indene-4-carboxylic acid
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CAS No:
(1R,3aS,7aR)-5-[(1R,2S)-2-carboxy-1-methyl-4-oxocyclohexyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylic acid Basic Attributes
448.6 g/mol
448.31887450 g/mol
Computed Properties
Molecular Weight:448.6
XLogP3:6.6
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:8
Exact Mass:448.31887450
Monoisotopic Mass:448.31887450
Topological Polar Surface Area:91.7
Heavy Atom Count:32
Complexity:730
Defined Atom Stereocenter Count:6
Undefined Atom Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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