Name: 1-Acetoxy-3-methoxyestra-1,3,5(10)-trien-17β-ol
SMILES:
COc1cc2c(c(OC(C)=O)c1)[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1CC2Molecular Processing
Molecular formula
C21H28O4
Molecular weight
344.45
Exact mass
344.1988
XLogP
3.84
TPSA
55.76
H-bond donors
1
H-bond acceptors
4
Rotatable bonds
2
Heavy atoms
25
Rings
4
Aromatic rings
1
Saturated rings
2
Aliphatic rings
3
Stereo centers
5
Undefined stereo
0
Formal charge
0
Heteroatoms
4
Covalent units
1
Fraction Csp3
0.667
Molar refractivity
94.93
Supplementary Information
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