ABT-773

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII J0086219X6
EPA CompTox DTXSID00870225

Structure

InChI Key PENDGIOBPJLVBT-ONLVEXIXSA-N
Smiles CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]12C
InChI
InChI=1S/C42H59N3O10/c1-11-32-42(8)36(44-40(50)55-42)25(4)33(46)23(2)21-41(7,51-18-14-15-28-20-29-16-12-13-17-30(29)43-22-28)37(26(5)34(47)27(6)38(49)53-32)54-39-35(48)31(45(9)10)19-24(3)52-39/h12-17,20,22-27,31-32,35-37,39,48H,11,18-19,21H2,1-10H3,(H,44,50)/b15-14+/t23-,24-,25+,26+,27-,31+,32-,35-,36-,37-,39+,41-,42-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H59N3O10
Molecular Weight 765.42
AlogP 5.31
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 166.31
Heavy Atoms 55.0

Cross References

Resources Reference
CAS NUMBER 205110-48-1
NORMAN SUSDAT
FDA SRS J0086219X6
PubChem 447451
CONTENTS