ENCALERET SULFATE

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Synonyms
Status
Molecule Category Salt-form
UNII 7CKZ1Y8K70

Structure

InChI Key NOJBHZIZNPMQRT-CBASKZFISA-N
Smiles Cc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)ccc1C(=O)O.Cc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)ccc1C(=O)O.O.O=S(=O)(O)O
InChI
InChI=1S/2C29H33ClFNO4.H2O4S.H2O/c2*1-18-13-21(10-11-23(18)28(34)35)25-8-6-5-7-24(25)19(2)36-17-22(33)16-32-29(3,4)15-20-9-12-26(30)27(31)14-20;1-5(2,3)4;/h2*5-14,19,22,32-33H,15-17H2,1-4H3,(H,34,35);(H2,1,2,3,4);1H2/t2*19-,22-;;/m11../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C58H70Cl2F2N2O13S
Molecular Weight 1144.17
AlogP 6.2
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 78.79
Molecular species ZWITTERION
Aromatic Rings 3.0
Heavy Atoms 36.0

Cross References

Resources Reference
ChEMBL CHEMBL2105731
FDA SRS 7CKZ1Y8K70
PubChem 51049993
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