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Chemical structure of Dihydroergocristine mesylate

GC13256

Dihydroergocristine mesylate

Also known as (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-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;methanesulfonic acid

5-HT receptor antagonist and partial agonist of adrenergic and dopaminergic receptors

ChemicalCAS24730-10-7MW707.84FormulaC35H41N5O5·CH3SO3H
CAS number
24730-10-7
Molecular weight
707.84
Formula
C35H41N5O5·CH3SO3H
Solubility
＜17·7mg/ml in DMSO
InChIKey
SPXACGZWWVIDGR-SPZWACKZSA-N
Catalogue number
GC13256
Brand
GLPBIO
Computed properties PubChem CID 444034 · TPSA 181 Ų · H-bond donors 4 · H-bond acceptors 9
TPSA
181 Ų
H-bond donors
4
H-bond acceptors
9
Rotatable bonds
5
Heavy atoms
50

SMILES CC(C)[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.CS(=O)(=O)O

Computed descriptors from PubChem (CID 444034), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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