N-[(10S)-14-(azepan-1-yl)-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

• ChemBase ID: 208880
• Molecular Formular: C27H34N2O5
• Molecular Mass: 466.56926
• Monoisotopic Mass: 466.2467722
• SMILES: c12c(cc(=O)c(cc2)N2CCCCCC2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)N2CCCCCC2)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C27H34N2O5/c1-17(30)28-21-11-9-18-15-24(32-2)26(33-3)27(34-4)25(18)19-10-12-22(23(31)16-20(19)21)29-13-7-5-6-8-14-29/h10,12,15-16,21H,5-9,11,13-14H2,1-4H3,(H,28,30)/t21-/m0/s1
• InChIKey: MWTIDWXTWRCUIB-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-(azepan-1-yl)-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide
• IUPAC Traditional name: N-[(10S)-14-(azepan-1-yl)-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

Database IDs

• PubChem SID: 164264790
• PubChem CID: 6576696

CALCULATED PROPERTIES

• Acid pKa: 15.290218
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.666868
• LogD (pH = 7.4): 2.8201923
• Log P: 2.8225434
• Molar Refractivity: 135.0942 cm^3
• Polarizability: 50.612953 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds