N-[(10S)-14-[(2,2-diphenylethyl)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: 211114
• Molecular Formular: C35H36N2O5
• Molecular Mass: 564.67074
• Monoisotopic Mass: 564.26242226
• SMILES: c12c(cc(=O)c(cc2)NCC(c2ccccc2)c2ccccc2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NCC(c2ccccc2)c2ccccc2)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C35H36N2O5/c1-22(38)37-29-17-15-25-19-32(40-2)34(41-3)35(42-4)33(25)26-16-18-30(31(39)20-27(26)29)36-21-28(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,16,18-20,28-29H,15,17,21H2,1-4H3,(H,36,39)(H,37,38)/t29-/m0/s1
• InChIKey: UWMOXPDVMYIGQT-LJAQVGFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-[(2,2-diphenylethyl)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-[(2,2-diphenylethyl)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: 164267024
• PubChem CID: 16403670

CALCULATED PROPERTIES

• Acid pKa: 15.084038
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.640102
• LogD (pH = 7.4): 4.656262
• Log P: 4.6564717
• Molar Refractivity: 166.9907 cm^3
• Polarizability: 63.0841 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds