(6aR,9R)-N-[(1S,2S,4R,7R)-4,7-diethyl-2-hydroxy-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)-4,7-diethyl-2-hydroxy-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/20220812/4c3ec677b76545fab30c1ca4a59629e5.png "(6aR,9R)-N-[(1S,2S,4R,7R)-4,7-diethyl-2-hydroxy-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)-4,7-diethyl-2-hydroxy-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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CAS No:
82564-35-0
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Formula:
C29H35N5O5
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Chemical Name:
(6aR,9R)-N-[(1S,2S,4R,7R)-4,7-diethyl-2-hydroxy-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:
82564-35-0;Ergobutine;Ergotaman-3',6',18-trione, 2',5'-diethyl-12'-hydroxy-, (5'alpha)-;DTXSID801002788;N-(2,5-Diethyl-10b-hydroxy-3,6-dioxooctahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-6-methyl-9,10-didehydroergoline-8-carboximidic acid
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CAS No:
(6aR,9R)-N-[(1S,2S,4R,7R)-4,7-diethyl-2-hydroxy-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
533.6 g/mol
533.26381923 g/mol
Computed Properties
Molecular Weight:533.6
XLogP3:1.5
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:4
Exact Mass:533.26381923
Monoisotopic Mass:533.26381923
Topological Polar Surface Area:118
Heavy Atom Count:39
Complexity:1110
Defined Atom Stereocenter Count:6
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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