(2R,3S,6S,7R,8R)-3-(3-formamido-2-hydroxybenzamido)-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 3-methylbutanoate

• ChemBase ID: 125896
• Molecular Formular: C28H40N2O9
• Molecular Mass: 548.6252
• Monoisotopic Mass: 548.27338087
• SMILES: O=CNc1cccc(c1O)C(=O)N[C@@H]1C(=O)O[C@H]([C@H](OC(=O)CC(C)C)[C@H](C(=O)O[C@@H]1C)CCCCCC)C
• Canonical SMILES: CCCCCC[C@H]1C(=O)O[C@H](C)[C@@H](C(=O)O[C@H]([C@@H]1OC(=O)CC(C)C)C)NC(=O)c1cccc(c1O)NC=O
• InChI: InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1
• InChIKey: UIFFUZWRFRDZJC-SBOOETFBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6S,7R,8R)-3-(3-formamido-2-hydroxybenzamido)-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 3-methylbutanoate
• IUPAC Traditional name: antimycin A
• Synonyms: Antimycin A

Database IDs

• CAS Number: 642-15-9
• PubChem SID: 162220240
• PubChem CID: 14957
• CHEBI ID: 22584
• CHEMBL: 211501
• Chemspider ID: 14246
• MeSH Name: Antimycin+A
• Wikipedia Title: Antimycin_A

CALCULATED PROPERTIES

• Acid pKa: 7.510312
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 4.9459143
• LogD (pH = 7.4): 4.7034187
• Log P: 4.950101
• Molar Refractivity: 141.8772 cm^3
• Polarizability: 55.32945 Å^3
• Polar Surface Area: 157.33 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false