N-[(10S)-14-[(4-chlorophenyl)amino]-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: 216116
• Molecular Formular: C27H27ClN2O5
• Molecular Mass: 494.96668
• Monoisotopic Mass: 494.16084965
• SMILES: c12c(cc(=O)c(cc2)Nc2ccc(Cl)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)Nc1ccc(cc1)Cl)NC(=O)C
• InChI: InChI=1S/C27H27ClN2O5/c1-15(31)29-21-11-5-16-13-24(33-2)26(34-3)27(35-4)25(16)19-10-12-22(23(32)14-20(19)21)30-18-8-6-17(28)7-9-18/h6-10,12-14,21H,5,11H2,1-4H3,(H,29,31)(H,30,32)/t21-/m0/s1
• InChIKey: CYWJZKVLIHVWAR-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-[(4-chlorophenyl)amino]-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-[(4-chlorophenyl)amino]-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: 164272026
• PubChem CID: 6568752

CALCULATED PROPERTIES

• Acid pKa: 15.04806
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.3875065
• LogD (pH = 7.4): 3.3875077
• Log P: 3.3875077
• Molar Refractivity: 139.4197 cm^3
• Polarizability: 51.751907 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds