COMPOUNDS FOR BIOLOGICAL SCREENING
AND LEAD OPTIMIZATION


Vitas-M Lab ID: STL531411
Chemical Name: (5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl4-{[(2S)-1-{[2-(4-hydroxyphenyl)ethyl]amino}-4-methyl-1-oxopentan-2-yl]amino}-4-oxobutanoate
Smiles: CC(C[C@@H](C(=O)NCCc1ccc(cc1)O)NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3)C

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Molecular Weight: 616.75
Empirical Formula: C33H48N2O9

Physical State: Dry powder
Available Amount: 308 mg

Lipinsky:
logP: 5.069
Rotatable bonds: 10
H-donors: 3
H-acceptors: 9
PSA: 141
Number of rings: 5

     

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