methyl 4-{1,3-dibenzamido-2-hydroxy-11-oxo-5,9-dithiatricyclo[6.2.1.02,6]undecan-7-yl}butanoate

• ChemBase ID: 119384
• Molecular Formular: C28H30N2O6S2
• Molecular Mass: 554.6776
• Monoisotopic Mass: 554.15452869
• SMILES: C12(C3(C(C(C(C1=O)SC2)CCCC(=O)OC)SCC3NC(=O)c1ccccc1)O)NC(=O)c1ccccc1
• Canonical SMILES: COC(=O)CCCC1C2SCC(C2=O)(C2(C1SCC2NC(=O)c1ccccc1)O)NC(=O)c1ccccc1
• InChI: InChI=1S/C28H30N2O6S2/c1-36-21(31)14-8-13-19-22-23(32)27(16-38-22,30-26(34)18-11-6-3-7-12-18)28(35)20(15-37-24(19)28)29-25(33)17-9-4-2-5-10-17/h2-7,9-12,19-20,22,24,35H,8,13-16H2,1H3,(H,29,33)(H,30,34)
• InChIKey: KRLFWXIDUTYSLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{1,3-dibenzamido-2-hydroxy-11-oxo-5,9-dithiatricyclo[6.2.1.0^2,^6]undecan-7-yl}butanoate
• IUPAC Traditional name: methyl 4-{1,3-dibenzamido-2-hydroxy-11-oxo-5,9-dithiatricyclo[6.2.1.0^2,^6]undecan-7-yl}butanoate
• Synonyms: methyl 4-(3,4-bis(benzamido)-3a-hydroxy-9-oxooctahydro-4,7-methanothieno[2,3-d]thiepin-8-yl)butanoate

Database IDs

• PubChem SID: 162107557
• PubChem CID: 3860586

CALCULATED PROPERTIES

• Acid pKa: 12.779717
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.6888604
• LogD (pH = 7.4): 2.6888602
• Log P: 2.688862
• Molar Refractivity: 145.9777 cm^3
• Polarizability: 56.82289 Å^3
• Polar Surface Area: 121.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds