SMILES:
CC(C)(C)N1CCC[C@@]1(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OCc1ccccc1)C(=O)[NH2+][O-].N#N.OMolecular Processing
Molecular formula
C31H46N6O9S
Molecular weight
678.81
Exact mass
678.3047
XLogP
0.23
TPSA
260.86
H-bond donors
4
H-bond acceptors
11
Rotatable bonds
13
Heavy atoms
47
Rings
3
Aromatic rings
2
Saturated rings
1
Aliphatic rings
1
Stereo centers
4
Undefined stereo
0
Formal charge
0
Heteroatoms
16
Covalent units
3
Fraction Csp3
0.516
Molar refractivity
171.75
Supplementary Information
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