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

• ChemBase ID: 183605
• Molecular Formular: C29H32N2O5
• Molecular Mass: 488.57478
• Monoisotopic Mass: 488.23112213
• SMILES: c12c(cc(=O)c(cc2)NCCc2ccccc2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NCCc2ccccc2)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C29H32N2O5/c1-18(32)31-23-12-10-20-16-26(34-2)28(35-3)29(36-4)27(20)21-11-13-24(25(33)17-22(21)23)30-15-14-19-8-6-5-7-9-19/h5-9,11,13,16-17,23H,10,12,14-15H2,1-4H3,(H,30,33)(H,31,32)/t23-/m0/s1
• InChIKey: MTAHFEOHCDTEQQ-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-3,4,5-trimethoxy-13-oxo-14-[(2-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-[(2-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: 164239515
• PubChem CID: 6571873

CALCULATED PROPERTIES

• Acid pKa: 15.145483
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.144434
• LogD (pH = 7.4): 3.1575255
• Log P: 3.157695
• Molar Refractivity: 142.4241 cm^3
• Polarizability: 53.487972 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds