SMILES:
CC(=O)C1CCC2C3CCC4CC(O)C(Br)CC4(C)C3C(=O)CC12CMolecular Processing
Molecular formula
C21H31BrO3
Molecular weight
411.38
Exact mass
410.1457
XLogP
4.15
TPSA
54.37
H-bond donors
1
H-bond acceptors
3
Rotatable bonds
1
Heavy atoms
25
Rings
4
Aromatic rings
0
Saturated rings
4
Aliphatic rings
4
Stereo centers
9
Undefined stereo
9
Formal charge
0
Heteroatoms
4
Covalent units
1
Fraction Csp3
0.905
Molar refractivity
100.39
Supplementary Information
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