名称: Betulinic acid
SMILES:
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12Molecular Processing
Molecular formula
C30H48O3
Molecular weight
456.71
Exact mass
456.3603
XLogP
7.09
TPSA
57.53
H-bond donors
2
H-bond acceptors
2
Rotatable bonds
2
Heavy atoms
33
Rings
5
Aromatic rings
0
Saturated rings
5
Aliphatic rings
5
Stereo centers
10
Undefined stereo
0
Formal charge
0
Heteroatoms
3
Covalent units
1
Fraction Csp3
0.9
Molar refractivity
132.61
Supplementary Information
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