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Chemical structure of Omadacycline-d9

GC71041

Omadacycline-d9

Also known as (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[[3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propyl]amino]methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

Omadacycline-d9 (PTK 0796-d9; Amadacycline-d9) is the deuterium labeled Omadacycline that can be used as the internal standard for the analysis of Omadacycline

ChemicalCAS2272886-41-4MW565.71FormulaC29H31D9N4O7
CAS number
2272886-41-4
Molecular weight
565.71
Formula
C29H31D9N4O7
Solubility
DMF ： ≥ 1 mg/mL (1·77 mM); DMSO ： ≥ 1 mg/mL (1·77 mM); DMSO：PBS (pH 7·2) (1：2) ： ≥ 0·33 mg/mL (0·58 mM)
InChIKey
VJYKVCURWJGLPG-MYKRUONFSA-N
Catalogue number
GC71041
Brand
GLPBIO
Computed properties PubChem CID 169450731 · XLogP 3 · TPSA 177 Ų · H-bond donors 6
XLogP
3
TPSA
177 Ų
H-bond donors
6
H-bond acceptors
10
Rotatable bonds
7
Heavy atoms
40

SMILES [2H]C([2H])([2H])C(CNCC1=CC(=C2C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3=C(C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)C)(C([2H])([2H])[2H])C([2H])([2H])[2H]

Computed descriptors from PubChem (CID 169450731), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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