9,10-Dihydroergotamine N-Oxide

cas: 84094-90-6 — see every product listed under this CAS number, including other names

9,10-Dihydroergotamine N-Oxide (CAS 84094-90-6) is a chemical reagent available from Chemat. Available pack sizes: 10mg. Offered by: TRC.

brandTRC
catalog numberTRC-D450520-10MG
cas84094-90-6
size10mg
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Structural formula: {0} (CAS {1})

(6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-7-oxido-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-7-ium-9-carboxamide (CAS 84094-90-6) is a chemical compound with the molecular formula C33H37N5O6 and a molecular weight of 599.7 g/mol. IUPAC name: (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-7-oxido-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-7-ium-9-carboxamide. InChIKey: AVVFHTBSWWBSQB-JKCGWWBLSA-N.

Identity
Molecular formulaC33H37N5O6
Molecular weight599.7 g/mol
IUPAC name(6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-7-oxido-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-7-ium-9-carboxamide
InChIKeyAVVFHTBSWWBSQB-JKCGWWBLSA-N
SMILESC[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)[N+](C5)(C)[O-]

Computed by PubChem (NCBI)

Synonyms: 9,10-Dihydroergotamine N-Oxide
Isomers (same molecular formula)
(6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2,10-dihydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide C33H37N5O6