이름: Simvastatin boronate
SMILES:
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21.[O-]B[O-]Molecular Processing
Molecular formula
C25H39BO7-2
Molecular weight
462.39
Exact mass
462.28
XLogP
1.56
TPSA
118.95
H-bond donors
1
H-bond acceptors
7
Rotatable bonds
6
Heavy atoms
33
Rings
3
Aromatic rings
0
Saturated rings
1
Aliphatic rings
3
Stereo centers
7
Undefined stereo
0
Formal charge
-2
Heteroatoms
8
Covalent units
2
Fraction Csp3
0.76
Molar refractivity
122.6
Supplementary Information
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