10-amino-14-hydroxy-3,4,5-trimethoxytricyclo[9.5.0.02,7]hexadeca-1(16),2(7),3,5,11,14-hexaen-13-one

• ChemBase ID: 165442
• Molecular Formular: C19H21NO5
• Molecular Mass: 343.37374
• Monoisotopic Mass: 343.14197278
• SMILES: c1c(c(c(c2c1CCC(c1c2ccc(c(=O)c1)O)N)OC)OC)OC
• Canonical SMILES: COc1c(OC)c(OC)cc2c1c1ccc(c(=O)cc1C(CC2)N)O
• InChI: InChI=1S/C19H21NO5/c1-23-16-8-10-4-6-13(20)12-9-15(22)14(21)7-5-11(12)17(10)19(25-3)18(16)24-2/h5,7-9,13H,4,6,20H2,1-3H3,(H,21,22)
• InChIKey: IRVWPZRYDQROLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-amino-14-hydroxy-3,4,5-trimethoxytricyclo[9.5.0.0^2,^7]hexadeca-1(16),2(7),3,5,11,14-hexaen-13-one
• IUPAC Traditional name: trimethylcolchicinic acid
• Synonyms: 7-Amino-6,7-dihydro-9-hydroxy-1,2,3-trimethoxy-benzo[a]heptalen-10(5H)-one; (+/-)-Deacetylisocolchiceine; (+/-)-N-Deacetylisocolchiceine; (R/S)-N-Deacetyl Colchiceine

Database IDs

• CAS Number: 68296-64-0
• PubChem SID: 162259575
• PubChem CID: 18999

CALCULATED PROPERTIES

• Acid pKa: 9.3816805
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4502466
• LogD (pH = 7.4): -0.4569272
• Log P: 1.316512
• Molar Refractivity: 97.1806 cm^3
• Polarizability: 36.339672 Å^3
• Polar Surface Area: 91.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - D198895

Colchiceine derivative.