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

• ChemBase ID: 201814
• Molecular Formular: C26H32N2O6
• Molecular Mass: 468.54208
• Monoisotopic Mass: 468.22603675
• SMILES: c12c(cc(=O)c(cc2)NCC2OCCC2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NCC2CCCO2)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C26H32N2O6/c1-15(29)28-20-9-7-16-12-23(31-2)25(32-3)26(33-4)24(16)18-8-10-21(22(30)13-19(18)20)27-14-17-6-5-11-34-17/h8,10,12-13,17,20H,5-7,9,11,14H2,1-4H3,(H,27,30)(H,28,29)/t17?,20-/m0/s1
• InChIKey: RTOHRQQLUXHVCB-OZBJMMHXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257724
• PubChem CID: 16399936

CALCULATED PROPERTIES

• Acid pKa: 15.056001
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.559731
• LogD (pH = 7.4): 1.5631065
• Log P: 1.5631497
• Molar Refractivity: 131.3112 cm^3
• Polarizability: 49.48188 Å^3
• Polar Surface Area: 95.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds