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

• ChemBase ID: 190082
• Molecular Formular: C29H32N2O5
• Molecular Mass: 488.57478
• Monoisotopic Mass: 488.23112213
• SMILES: c12c(cc(=O)c(NC(c3ccccc3)C)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)NC(c1ccccc1)C)NC(=O)C
• InChI: InChI=1S/C29H32N2O5/c1-17(19-9-7-6-8-10-19)30-24-14-12-21-22(16-25(24)33)23(31-18(2)32)13-11-20-15-26(34-3)28(35-4)29(36-5)27(20)21/h6-10,12,14-17,23H,11,13H2,1-5H3,(H,30,33)(H,31,32)/t17?,23-/m0/s1
• InChIKey: RUGSZALTZPZDGP-VXLWULRPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245992
• PubChem CID: 16397431

CALCULATED PROPERTIES

• Acid pKa: 15.179881
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.2828913
• LogD (pH = 7.4): 3.2855744
• Log P: 3.2856088
• Molar Refractivity: 142.0879 cm^3
• Polarizability: 53.561733 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds