4-{[(10S)-10-acetamido-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-14-yl]amino}benzoic acid

• ChemBase ID: 214835
• Molecular Formular: C28H28N2O7
• Molecular Mass: 504.53112
• Monoisotopic Mass: 504.18965125
• SMILES: c12c(cc(=O)c(cc2)Nc2ccc(C(=O)O)cc2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)Nc2ccc(cc2)C(=O)O)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C28H28N2O7/c1-15(31)29-21-11-7-17-13-24(35-2)26(36-3)27(37-4)25(17)19-10-12-22(23(32)14-20(19)21)30-18-8-5-16(6-9-18)28(33)34/h5-6,8-10,12-14,21H,7,11H2,1-4H3,(H,29,31)(H,30,32)(H,33,34)/t21-/m0/s1
• InChIKey: HDROXNFHJZEEBK-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(10S)-10-acetamido-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-14-yl]amino}benzoic acid
• IUPAC Traditional name: 4-{[(10S)-10-acetamido-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-14-yl]amino}benzoic acid

Database IDs

• PubChem SID: 164270745
• PubChem CID: 16405506

CALCULATED PROPERTIES

• Acid pKa: 4.639441
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.5253186
• LogD (pH = 7.4): -0.25199443
• Log P: 2.441046
• Molar Refractivity: 141.8711 cm^3
• Polarizability: 52.23912 Å^3
• Polar Surface Area: 123.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds