FORMOTEROL HEMIFUMARATE

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Keyword(s): Human Neurotoxin
Molecule Category Free-form
UNII P3T5QA5J9N
EPA CompTox DTXSID5044239

Structure

InChI Key OBRNDARFFFHCGE-QDSVTUBZSA-N
Smiles OC(=O)C=CC(O)=O.COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1.COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC(NC=O)=C(O)C=C2)C=C1
InChI
InChI=1/2C19H24N2O4.C4H4O4/c2*1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8/h2*3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*13-,19+;/s2

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H52N4O12
Molecular Weight 804.36
AlogP 5.46
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 18.0
Polar Surface Area 263.22
Heavy Atoms 58.0

Cross References

Resources Reference
CAS NUMBER 43229-80-7
NORMAN SUSDAT
FDA SRS P3T5QA5J9N
CONTENTS