2-amino-6-[9-(3,4-dimethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahydroacridin-10-yl]hexanoic acid

• ChemBase ID: 208760
• Molecular Formular: C31H42N2O6
• Molecular Mass: 538.67498
• Monoisotopic Mass: 538.30428707
• SMILES: C12=C(N(C3=C(C1c1cc(c(cc1)OC)OC)C(=O)CC(C3)(C)C)CCCCC(C(=O)O)N)CC(CC2=O)(C)C
• Canonical SMILES: COc1cc(ccc1OC)C1C2=C(CC(CC2=O)(C)C)N(C2=C1C(=O)CC(C2)(C)C)CCCCC(C(=O)O)N
• InChI: InChI=1S/C31H42N2O6/c1-30(2)14-20-27(22(34)16-30)26(18-10-11-24(38-5)25(13-18)39-6)28-21(15-31(3,4)17-23(28)35)33(20)12-8-7-9-19(32)29(36)37/h10-11,13,19,26H,7-9,12,14-17,32H2,1-6H3,(H,36,37)
• InChIKey: HSQPBPOYFXREMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-[9-(3,4-dimethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahydroacridin-10-yl]hexanoic acid
• IUPAC Traditional name: 2-amino-6-[9-(3,4-dimethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]hexanoic acid

Database IDs

• PubChem SID: 164264670
• PubChem CID: 4834715

CALCULATED PROPERTIES

• Acid pKa: 2.1594274
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.84679174
• LogD (pH = 7.4): 1.2831929
• Log P: 1.2731223
• Molar Refractivity: 152.0586 cm^3
• Polarizability: 58.377777 Å^3
• Polar Surface Area: 119.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds