2,2,2-trifluoro-N-{14-hydroxy-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2(7),3,5,11,14-hexaen-10-yl}acetamide

• ChemBase ID: 165443
• Molecular Formular: C21H20F3NO6
• Molecular Mass: 439.3818096
• Monoisotopic Mass: 439.12427203
• SMILES: c1c(c(c(c2c1CCC(c1c2ccc(c(=O)c1)O)NC(=O)C(F)(F)F)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc2c(c1OC)c1ccc(c(=O)cc1C(CC2)NC(=O)C(F)(F)F)O
• InChI: InChI=1S/C21H20F3NO6/c1-29-16-8-10-4-6-13(25-20(28)21(22,23)24)12-9-15(27)14(26)7-5-11(12)17(10)19(31-3)18(16)30-2/h5,7-9,13H,4,6H2,1-3H3,(H,25,28)(H,26,27)
• InChIKey: GZXFPMJSKAABTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-{14-hydroxy-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2(7),3,5,11,14-hexaen-10-yl}acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-{14-hydroxy-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2(7),3,5,11,14-hexaen-10-yl}acetamide
• Synonyms: 2,2,2-Trifluoro-N-[5,6,7,9-tetrahydro-10-hydroxy-1,2,3-trimethoxy-9-oxobenzo[a]heptalen-7-yl]-acetamide; (R/S)-N-Deacetyl Colchiceine N-Trifluroracetate

Database IDs

• CAS Number: 102491-70-3
• PubChem SID: 162259576
• PubChem CID: 634905

CALCULATED PROPERTIES

• Acid pKa: 5.77322
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3215656
• LogD (pH = 7.4): 1.610152
• Log P: 2.48149
• Molar Refractivity: 107.6346 cm^3
• Polarizability: 39.19393 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO

DETAILS

Toronto Research Chemicals - D198905

Colchiceine derivative.