4-hydroxy-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: 193395
• Molecular Formular: C14H9NO6S2
• Molecular Mass: 351.35436
• Monoisotopic Mass: 350.98712901
• SMILES: c12c(C3C(C(=O)Oc4c3cc(cc4)O)C(S2)C(=O)O)sc(=O)[nH]1
• Canonical SMILES: O=C1Oc2ccc(cc2C2C1C(Sc1c2sc(=O)[nH]1)C(=O)O)O
• InChI: InChI=1S/C14H9NO6S2/c16-4-1-2-6-5(3-4)7-8(13(19)21-6)10(12(17)18)22-11-9(7)23-14(20)15-11/h1-3,7-8,10,16H,(H,15,20)(H,17,18)
• InChIKey: NWVNEIDOXFMQFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-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: 4-hydroxy-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: 164249305
• PubChem CID: 3571777

CALCULATED PROPERTIES

• Acid pKa: 3.1968496
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7669744
• LogD (pH = 7.4): -1.9390259
• Log P: 1.5133575
• Molar Refractivity: 92.6057 cm^3
• Polarizability: 32.072853 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds