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

• ChemBase ID: 189908
• Molecular Formular: C29H33N3O5
• Molecular Mass: 503.58942
• Monoisotopic Mass: 503.24202117
• SMILES: c12c(cc(=O)c(cc2)N(CCc2ncccc2)C)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)N(CCc2ccccn2)C)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C29H33N3O5/c1-18(33)31-23-11-9-19-16-26(35-3)28(36-4)29(37-5)27(19)21-10-12-24(25(34)17-22(21)23)32(2)15-13-20-8-6-7-14-30-20/h6-8,10,12,14,16-17,23H,9,11,13,15H2,1-5H3,(H,31,33)/t23-/m0/s1
• InChIKey: MTDVXTJVHBINEO-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245818
• PubChem CID: 16397387

CALCULATED PROPERTIES

• Acid pKa: 15.081219
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.221449
• LogD (pH = 7.4): 2.3509939
• Log P: 2.3528938
• Molar Refractivity: 144.9841 cm^3
• Polarizability: 54.434967 Å^3
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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