(6aR,9R)-N-[(1S,2S,4R,7R)-4-ethyl-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
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![(6aR,9R)-N-[(1S,2S,4R,7R)-4-ethyl-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/c8e2462305694c85bc89cb0fa51c976d.png "(6aR,9R)-N-[(1S,2S,4R,7R)-4-ethyl-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide")
(6aR,9R)-N-[(1S,2S,4R,7R)-4-ethyl-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
structure -
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CAS No:
29475-05-6
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Formula:
C31H39N5O5
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Chemical Name:
(6aR,9R)-N-[(1S,2S,4R,7R)-4-ethyl-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
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Synonyms:
beta-ergoptine;Ergoptin;Ergoptine;alpha-Ergoptine;29475-05-6;Ergotaman-3',6',18-trione, 2'-ethyl-12'-hydroxy-5'-(2-methylpropyl)-, (5'-alpha)- (9CI)
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CAS No:
(6aR,9R)-N-[(1S,2S,4R,7R)-4-ethyl-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide Basic Attributes
561.7 g/mol
561.29511936 g/mol
Computed Properties
Molecular Weight:561.7
XLogP3:2.3
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:5
Exact Mass:561.29511936
Monoisotopic Mass:561.29511936
Topological Polar Surface Area:118
Heavy Atom Count:41
Complexity:1160
Defined Atom Stereocenter Count:6
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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