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]-4-fluorobenzamide

• ChemBase ID: 215621
• Molecular Formular: C28H27FN2O6
• Molecular Mass: 506.5221832
• Monoisotopic Mass: 506.18531481
• SMILES: c12c(cc(=O)c(NC(=O)c3ccc(cc3)F)cc2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NC(=O)c2ccc(cc2)F)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C28H27FN2O6/c1-15(32)30-21-11-7-17-13-24(35-2)26(36-3)27(37-4)25(17)19-10-12-22(23(33)14-20(19)21)31-28(34)16-5-8-18(29)9-6-16/h5-6,8-10,12-14,21H,7,11H2,1-4H3,(H,30,32)(H,31,33,34)/t21-/m0/s1
• InChIKey: DSYGAYKXWNNQRG-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]-4-fluorobenzamide
• 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]-4-fluorobenzamide

Database IDs

• PubChem SID: 164271531
• PubChem CID: 16406192

CALCULATED PROPERTIES

• Acid pKa: 13.06582
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.527702
• LogD (pH = 7.4): 2.5277023
• Log P: 2.5277033
• Molar Refractivity: 138.6126 cm^3
• Polarizability: 51.28952 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