Name: [1α,3β,7ξ]-7-bromo-24,24-difluorocholest-5-en-1,3,25-triol 1,3-diacetate
SMILES:
CC(=O)O[C@@H]1CC2=CC(Br)[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(F)(F)C(C)(C)O)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OC(C)=O)C1Molecular Processing
Molecular formula
C31H47BrF2O5
Molecular weight
617.61
Exact mass
616.2575
XLogP
7.23
TPSA
72.83
H-bond donors
1
H-bond acceptors
5
Rotatable bonds
7
Heavy atoms
39
Rings
4
Aromatic rings
0
Saturated rings
3
Aliphatic rings
4
Stereo centers
10
Undefined stereo
1
Formal charge
0
Heteroatoms
8
Covalent units
1
Fraction Csp3
0.871
Molar refractivity
149.42
Supplementary Information
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