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: 215670
• Molecular Formular: C28H28N2O6
• Molecular Mass: 488.53172
• Monoisotopic Mass: 488.19473663
• SMILES: c12c(cc(=O)c(NC(=O)c3ccccc3)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)c1ccccc1)NC(=O)C
• InChI: InChI=1S/C28H28N2O6/c1-16(31)29-21-12-10-18-14-24(34-2)26(35-3)27(36-4)25(18)19-11-13-22(23(32)15-20(19)21)30-28(33)17-8-6-5-7-9-17/h5-9,11,13-15,21H,10,12H2,1-4H3,(H,29,31)(H,30,32,33)/t21-/m0/s1
• InChIKey: MJRBIAOAQAVSNI-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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: 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: 164271580
• PubChem CID: 16406236

CALCULATED PROPERTIES

• Acid pKa: 13.304355
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.385
• LogD (pH = 7.4): 2.3850007
• Log P: 2.3850014
• Molar Refractivity: 138.3962 cm^3
• Polarizability: 51.59124 Å^3
• Polar Surface Area: 102.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds