N-[(10S)-3,4,5-trimethoxy-13-oxo-14-{[2-(4-sulfamoylphenyl)ethyl]amino}tricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

• ChemBase ID: 212862
• Molecular Formular: C29H33N3O7S
• Molecular Mass: 567.65322
• Monoisotopic Mass: 567.20392141
• SMILES: c12c(cc(=O)c(cc2)NCCc2ccc(S(=O)(=O)N)cc2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NCCc2ccc(cc2)S(=O)(=O)N)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C29H33N3O7S/c1-17(33)32-23-11-7-19-15-26(37-2)28(38-3)29(39-4)27(19)21-10-12-24(25(34)16-22(21)23)31-14-13-18-5-8-20(9-6-18)40(30,35)36/h5-6,8-10,12,15-16,23H,7,11,13-14H2,1-4H3,(H,31,34)(H,32,33)(H2,30,35,36)/t23-/m0/s1
• InChIKey: CZKDJTSDGKXBAP-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-3,4,5-trimethoxy-13-oxo-14-{[2-(4-sulfamoylphenyl)ethyl]amino}tricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide
• IUPAC Traditional name: N-[(10S)-3,4,5-trimethoxy-13-oxo-14-{[2-(4-sulfamoylphenyl)ethyl]amino}tricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

Database IDs

• PubChem SID: 164268772
• PubChem CID: 16404708

CALCULATED PROPERTIES

• Acid pKa: 10.402696
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.7536914
• LogD (pH = 7.4): 1.7632159
• Log P: 1.7637258
• Molar Refractivity: 154.582 cm^3
• Polarizability: 58.799847 Å^3
• Polar Surface Area: 146.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds