6-methoxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylic acid

• ChemBase ID: 193898
• Molecular Formular: C15H11NO6S2
• Molecular Mass: 365.38094
• Monoisotopic Mass: 365.00277908
• SMILES: c12c(C3C(C(=O)Oc4c3cccc4OC)C(S2)C(=O)O)sc(=O)[nH]1
• Canonical SMILES: COc1cccc2c1OC(=O)C1C2c2sc(=O)[nH]c2SC1C(=O)O
• InChI: InChI=1S/C15H11NO6S2/c1-21-6-4-2-3-5-7-8(14(19)22-9(5)6)11(13(17)18)23-12-10(7)24-15(20)16-12/h2-4,7-8,11H,1H3,(H,16,20)(H,17,18)
• InChIKey: DYFKIRSJFMIWQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylic acid
• IUPAC Traditional name: 6-methoxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylic acid

Database IDs

• PubChem SID: 164249808
• PubChem CID: 4268887

CALCULATED PROPERTIES

• Acid pKa: 3.2923574
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5308791
• LogD (pH = 7.4): -1.770493
• Log P: 1.6592516
• Molar Refractivity: 97.088 cm^3
• Polarizability: 33.9634 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds