CC(=O)O.CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
Name: 6-chloro-17-hydroxy-pregna-4,6-diene-3,20-dione acetate
SMILES: CC(=O)O.CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C

Molecular Processing

Molecular formula
C23H31ClO5
Molecular weight
422.95
Exact mass
422.186
XLogP
4.27
TPSA
91.67
H-bond donors
2
H-bond acceptors
4
Rotatable bonds
1
Heavy atoms
29
Rings
4
Aromatic rings
0
Saturated rings
2
Aliphatic rings
4
Stereo centers
6
Undefined stereo
0
Formal charge
0
Heteroatoms
6
Covalent units
2
Fraction Csp3
0.696
Molar refractivity
110.35

Supplementary Information

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