14-benzyl-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: 193070
• Molecular Formular: C21H15NO5S2
• Molecular Mass: 425.4775
• Monoisotopic Mass: 425.03916459
• SMILES: c12n(c(=O)sc1C1C(C(=O)Oc3c1cccc3)C(S2)C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C1Sc2c(C3C1C(=O)Oc1c3cccc1)sc(=O)n2Cc1ccccc1
• InChI: InChI=1S/C21H15NO5S2/c23-19(24)17-15-14(12-8-4-5-9-13(12)27-20(15)25)16-18(28-17)22(21(26)29-16)10-11-6-2-1-3-7-11/h1-9,14-15,17H,10H2,(H,23,24)
• InChIKey: BCVYKZKWAFPITF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-benzyl-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: 14-benzyl-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: 164248980
• PubChem CID: 3727032

CALCULATED PROPERTIES

• Acid pKa: 3.599405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8691405
• LogD (pH = 7.4): 0.42182505
• Log P: 3.765072
• Molar Refractivity: 120.1341 cm^3
• Polarizability: 42.756683 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds