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Dihydroergotamine-[13C,d3] Mesylate

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General Information
Catalog: BLP-005152
CAS: 1356841-81-0
Molecular Formula: C33[13C]H38D3N5O8S
Molecular Weight: 683.79

Chemical Structure

Description	Dihydroergotamine-[13C,d3] Mesylate is a deuterium labelled form of Dihydroergotamine Mesylate. The mesylate salt form of Dihydroergotamine, which has been found to be a partial α-adrenergic agonist and could be used as an antimigraine agent.
Synonyms	Dihydroergotamine 13C D3 Mesylate
IUPAC Name	(6aR,9R)-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-(trideuterio(1-13C)methyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid
Related CAS	6190-39-2 (unlabelled)
Canonical SMILES	CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C.CS(=O)(=O)O
InChI	InChI=1S/C33H37N5O5.CH4O3S/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;1-5(2,3)4/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1H3,(H,2,3,4)/t21-,23?,25-,26+,27+,32-,33+;/m1./s1/i2+1D3;
InChI Key	ADYPXRFPBQGGAH-UXFLAZELSA-N
Melting Point	189-191°C
Purity	95% by CP; 99% atom D; 99% atom 13C
Solubility	Soluble in DMSO, Methanol
Appearance	White to Off-white Solid
Storage	Store at -20°C, Under inert atmosphere