2-hydroxybenzoic acid; N-[(10S)-3,4,5,14-tetramethoxy-13-oxotricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

• ChemBase ID: 107842
• Molecular Formular: C29H31NO9
• Molecular Mass: 537.55774
• Monoisotopic Mass: 537.19988158
• SMILES: OC(=O)c1c(O)cccc1.COc1ccc2c(cc1=O)[C@H](CCc1cc(OC)c(OC)c(OC)c21)NC(=O)C
• Canonical SMILES: OC(=O)c1ccccc1O.COc1c(OC)cc2c(c1OC)c1ccc(c(=O)cc1[C@H](CC2)NC(=O)C)OC
• InChI: InChI=1S/C22H25NO6.C7H6O3/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16;8-6-4-2-1-3-5(6)7(9)10/h7,9-11,16H,6,8H2,1-5H3,(H,23,24);1-4,8H,(H,9,10)/t16-;/m0./s1
• InChIKey: FJDBYGKCGURUGE-NTISSMGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxybenzoic acid; N-[(10S)-3,4,5,14-tetramethoxy-13-oxotricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide
• IUPAC Traditional name: colchicine; salicyclic acid
• Synonyms: COLCHICINE SALICYLATED

Database IDs

• PubChem SID: 162106090
• PubChem CID: 25113322

CALCULATED PROPERTIES

• Acid pKa: 15.057998
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4619873
• LogD (pH = 7.4): 1.4619886
• Log P: 1.4619886
• Molar Refractivity: 111.3756 cm^3
• Polarizability: 41.70993 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05205189

MP Biomedicals Rare Chemical collection