2-chloro-N-[(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]benzamide

• ChemBase ID: 214792
• Molecular Formular: C28H27ClN2O6
• Molecular Mass: 522.97678
• Monoisotopic Mass: 522.15576427
• SMILES: c12c(cc(=O)c(NC(=O)c3c(Cl)cccc3)cc2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1cc2CC[C@@H](c3c(c2c(c1OC)OC)ccc(c(=O)c3)NC(=O)c1ccccc1Cl)NC(=O)C
• InChI: InChI=1S/C28H27ClN2O6/c1-15(32)30-21-11-9-16-13-24(35-2)26(36-3)27(37-4)25(16)17-10-12-22(23(33)14-19(17)21)31-28(34)18-7-5-6-8-20(18)29/h5-8,10,12-14,21H,9,11H2,1-4H3,(H,30,32)(H,31,33,34)/t21-/m0/s1
• InChIKey: COKZBWCUDQXGST-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(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]benzamide
• IUPAC Traditional name: 2-chloro-N-[(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]benzamide

Database IDs

• PubChem SID: 164270702
• PubChem CID: 16405469

CALCULATED PROPERTIES

• Acid pKa: 10.479356
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.9890406
• LogD (pH = 7.4): 2.9887257
• Log P: 2.989046
• Molar Refractivity: 143.201 cm^3
• Polarizability: 53.50185 Å^3
• Polar Surface Area: 102.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds