(11S)-11-methyl-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: 193508
• Molecular Formular: C15H11NO5S2
• Molecular Mass: 349.38154
• Monoisotopic Mass: 349.00786446
• SMILES: c12c(C3C([C@](S1)(C(=O)O)C)C(=O)Oc1c3cccc1)sc(=O)[nH]2
• Canonical SMILES: O=C1Oc2ccccc2C2C1[C@](C)(Sc1c2sc(=O)[nH]1)C(=O)O
• InChI: InChI=1S/C15H11NO5S2/c1-15(13(18)19)9-8(10-11(23-15)16-14(20)22-10)6-4-2-3-5-7(6)21-12(9)17/h2-5,8-9H,1H3,(H,16,20)(H,18,19)/t8?,9?,15-/m0/s1
• InChIKey: GKMFAZBTYIJNJF-WDQARJOWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S)-11-methyl-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: (11S)-11-methyl-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: 164249418
• PubChem CID: 16398120

CALCULATED PROPERTIES

• Acid pKa: 3.4066186
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16841939
• LogD (pH = 7.4): -1.1536181
• Log P: 2.2496889
• Molar Refractivity: 95.3381 cm^3
• Polarizability: 33.23387 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds