(10R)-3,8-dimethyl-17-oxo-1-azatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,11,13,15-hexaene-15-carboxylic acid

• ChemBase ID: 194068
• Molecular Formular: C19H17NO3
• Molecular Mass: 307.34318
• Monoisotopic Mass: 307.12084341
• SMILES: N12C(=O)c3c([C@H]1CC(c1c2c(ccc1)C)C)cccc3C(=O)O
• Canonical SMILES: CC1C[C@@H]2c3cccc(c3C(=O)N2c2c1cccc2C)C(=O)O
• InChI: InChI=1S/C19H17NO3/c1-10-5-3-6-12-11(2)9-15-13-7-4-8-14(19(22)23)16(13)18(21)20(15)17(10)12/h3-8,11,15H,9H2,1-2H3,(H,22,23)/t11?,15-/m1/s1
• InChIKey: FWIJUQKNNLLVQY-JOPIAHFSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10R)-3,8-dimethyl-17-oxo-1-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2(7),3,5,11,13,15-hexaene-15-carboxylic acid
• IUPAC Traditional name: (10R)-3,8-dimethyl-17-oxo-1-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2(7),3,5,11,13,15-hexaene-15-carboxylic acid

Database IDs

• PubChem SID: 164249978
• PubChem CID: 16398232

CALCULATED PROPERTIES

• Acid pKa: 2.8556256
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0905002
• LogD (pH = 7.4): 0.19324982
• Log P: 3.6826715
• Molar Refractivity: 87.6888 cm^3
• Polarizability: 32.9261 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (4:1)
• Classification: Derivatives & analogs of Natural Compounds