4-[(15S)-10-(4-carboxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid

• ChemBase ID: 205514
• Molecular Formular: C27H19N3O6
• Molecular Mass: 481.45626
• Monoisotopic Mass: 481.12738534
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(C(=O)O)cc2)[nH]c2c1cccc2)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)N1C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(=O)O)[nH]c2c1cccc2
• InChI: InChI=1S/C27H19N3O6/c31-24-21-13-19-18-3-1-2-4-20(18)28-22(19)23(14-5-7-15(8-6-14)25(32)33)30(21)27(36)29(24)17-11-9-16(10-12-17)26(34)35/h1-12,21,23,28H,13H2,(H,32,33)(H,34,35)/t21-,23?/m0/s1
• InChIKey: FOODUAFQDHAUBZ-BBQAJUCSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(15S)-10-(4-carboxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid
• IUPAC Traditional name: 4-[(15S)-10-(4-carboxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid

Database IDs

• PubChem SID: 164261424
• PubChem CID: 16401392

CALCULATED PROPERTIES

• Acid pKa: 3.730178
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.79260314
• LogD (pH = 7.4): -2.530337
• Log P: 3.749577
• Molar Refractivity: 128.0438 cm^3
• Polarizability: 49.52271 Å^3
• Polar Surface Area: 131.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds