1-[[[(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methyl]piperidine-3-carboxylic acid
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![1-[[[(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methyl]piperidine-3-carboxylic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/fff566f9b7cc4b62a6f443241623dee1.png "1-[[[(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methyl]piperidine-3-carboxylic acid")
1-[[[(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methyl]piperidine-3-carboxylic acid
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CAS No:
15301-82-3
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Formula:
C29H35N3O10
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Chemical Name:
1-[[[(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methyl]piperidine-3-carboxylic acid
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Synonyms:
N-((4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacene carboxamido)-methyl)nipecotic acid; Pecocycline [INN]; UNII-0CG6O25ZC4;
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CAS No:
1-[[[(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,11,12a-pentahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methyl]piperidine-3-carboxylic acid Basic Attributes
585.60200
585.23224432
Computed Properties
Molecular Weight:585.6
XLogP3:-3.7
Hydrogen Bond Donor Count:7
Hydrogen Bond Acceptor Count:12
Rotatable Bond Count:5
Exact Mass:585.23224432
Monoisotopic Mass:585.23224432
Topological Polar Surface Area:208
Heavy Atom Count:42
Complexity:1260
Defined Atom Stereocenter Count:5
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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