COMPOUNDS FOR BIOLOGICAL SCREENING
AND LEAD OPTIMIZATION


Vitas-M Lab ID: STL553211
Chemical Name: beta-hydroxy-3-nitro-N-(4-oxo-4-{[(5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl]oxy}butanoyl)phenylalanine
Smiles: O=C(NC(C(c1cccc(c1)[N+](=O)[O-])O)C(=O)O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4C2([C@H]([C@H]1C)CC[C@H]4C)OO3

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Molecular Weight: 592.6
Empirical Formula: C28H36N2O12

Physical State: Dry powder
Available Amount: 300 mg

Lipinsky:
logP: 3.273
Rotatable bonds: 10
H-donors: 3
H-acceptors: 12
PSA: 195
Number of rings: 5

     

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