Name: 5-(5-hydroxy-3,3-dimethyl-pent-1-ynyl)-3-{(4-methyl-cyclohexanecarbonyl)-[4-(tetrahydro-furan-3-yloxy)-cyclohexyl]-amino}-thiophene-2-carboxylic acid methyl ester
SMILES:
COC(=O)c1sc(C#CC(C)(C)CCO)cc1N(C(=O)C1CCC(C)CC1)C1CCC(OC2CCOC2)CC1Molecular Processing
Molecular formula
C31H45NO6S
Molecular weight
559.77
Exact mass
559.2968
XLogP
5.57
TPSA
85.3
H-bond donors
1
H-bond acceptors
7
Rotatable bonds
8
Heavy atoms
39
Rings
4
Aromatic rings
1
Saturated rings
3
Aliphatic rings
3
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
8
Covalent units
1
Fraction Csp3
0.742
Molar refractivity
152.98
Supplementary Information
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