4-[[4-[2-(4-butylphenyl)ethynyl]phenyl]carbonyl-(3-cyclopentylpropyl)amino]-2-oxidanyl-benzoic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

Systemtic Name: 4-[[4-[2-(4-butylphenyl)ethynyl]phenyl]carbonyl-(3-cyclopentylpropyl)amino]-2-oxidanyl-benzoic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol Openeye Name: 4-[[4-[2-(4-butylphenyl)ethynyl]benzoyl]-(3-cyclopentylpropyl)amino]-2-hydroxy-benzoic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol CAS Name: 4-[[[4-[2-(4-butylphenyl)ethynyl]phenyl]-oxomethyl]-(3-cyclopentylpropyl)amino]-2-hydroxybenzoic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol IUPAC Name: 4-[[4-[2-(4-butylphenyl)ethynyl]benzoyl]-(3-cyclopentylpropyl)amino]-2-hydroxybenzoic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol Traditional Name: 4-[[4-[2-(4-butylphenyl)ethynyl]benzoyl]-(3-cyclopentylpropyl)amino]-2-hydroxy-benzoic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol Formula: C41H54N2O9 MolecularWeight: 718.87546

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)C#CC2=CC=C(C=C2)C(=O)N(CCCC3CCCC3)C4=CC(=C(C=C4)C(=O)O)O.CNCC(C(C(C(CO)O)O)O)O

Isomeric SMILES

CCCCC1=CC=C(C=C1)C#CC2=CC=C(C=C2)C(=O)N(CCCC3CCCC3)C4=CC(=C(C=C4)C(=O)O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O

InChI

InChI=1S/C34H37NO4.C7H17NO5/c1-2-3-7-26-11-13-27(14-12-26)15-16-28-17-19-29(20-18-28)33(37)35(23-6-10-25-8-4-5-9-25)30-21-22-31(34(38)39)32(36)24-30;1-8-2-4(10)6(12)7(13)5(11)3-9/h11-14,17-22,24-25,36H,2-10,23H2,1H3,(H,38,39);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1