Base information

Cat. No.
CAS No.222412-82-0
Product Name
MDL.

Computed Properties

Property NameProperty Value
Molecular Formula C132H122Ca3D10F4N8O20--
Molecular Weight 2356.79
Exact Mass 2354.9
XLogP3 21.9604
Mr 619.124
PSA 469.8
Sequence -
Atom number 299
Bond number 308
Ring number 16
Rotor number 52
Residues number 0
Canonical smiles O[C@@H](C[C@H](CC(=O)[O-])[O-])CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1.O[C@@H](C[C@H](CC(=O)[O-])[O-])CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1.[2H]O[C@@](C(C(=O)[O-])([2H])[2H])(C([C@@H](CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1)[O-])[2H])[2H].[2H]O[C@](C(C(=O)[O-])([2H])[2H])(C([C@H](CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1)[O-])[2H])[2H].[Ca+2].[Ca+2].[Ca+2]

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