(10S)-10-methyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one

• ChemBase ID: 192879
• Molecular Formular: C14H13NO2S2
• Molecular Mass: 291.38852
• Monoisotopic Mass: 291.03877066
• SMILES: c12c([nH]c(=O)s2)SC[C@]2(C1c1c(OC2)cccc1)C
• Canonical SMILES: O=c1sc2c([nH]1)SC[C@]1(C2c2ccccc2OC1)C
• InChI: InChI=1S/C14H13NO2S2/c1-14-6-17-9-5-3-2-4-8(9)10(14)11-12(18-7-14)15-13(16)19-11/h2-5,10H,6-7H2,1H3,(H,15,16)/t10?,14-/m0/s1
• InChIKey: DPZASWAPDSYRFK-SBNLOKMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S)-10-methyl-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)-tetraen-15-one
• IUPAC Traditional name: (10S)-10-methyl-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)-tetraen-15-one

Database IDs

• PubChem SID: 164248789
• PubChem CID: 16397939

CALCULATED PROPERTIES

• Acid pKa: 9.70323
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9483647
• LogD (pH = 7.4): 2.94648
• Log P: 2.9483888
• Molar Refractivity: 88.9682 cm^3
• Polarizability: 30.703205 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds