lutetium(3+) ion 4,5-diethyl-9,24-bis(3-hydroxypropyl)-16,17-bis({2-[2-(2-methoxyethoxy)ethoxy]ethoxy})-10,23-dimethyl-13,20,25,26,27-pentaazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaen-27-ide diacetate

• ChemBase ID: 128459
• Molecular Formular: C52H72LuN5O14
• Molecular Mass: 1166.11998
• Monoisotopic Mass: 1165.44834801
• SMILES: CC(=O)[O-].CCc1c2[n-]c(/C=C\3/N=C(/C=N\c4cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc4/N=C\C4=N/C(=C\2)/C(=C4C)CCCO)C(=C3CCCO)C)c1CC.CC(=O)[O-].[Lu+3]
• Canonical SMILES: [O-]C(=O)C.[O-]C(=O)C.OCCCC1=C(C)C2=N/C/1=C\c1[n-]c(c(c1CC)CC)/C=C\1/N=C(/C=N\c3c(/N=C\2)cc(OCCOCCOCCOC)c(c3)OCCOCCOCCOC)C(=C1CCCO)C.[Lu+3]
• InChI: InChI=1S/C48H66N5O10.2C2H4O2.Lu/c1-7-35-36(8-2)40-28-42-38(12-10-14-55)34(4)46(53-42)32-50-44-30-48(63-26-24-61-22-20-59-18-16-57-6)47(62-25-23-60-21-19-58-17-15-56-5)29-43(44)49-31-45-33(3)37(11-9-13-54)41(52-45)27-39(35)51-40;2*1-2(3)4;/h27-32,54-55H,7-26H2,1-6H3;2*1H3,(H,3,4);/q-1;;;+3/p-2/b39-27-,40-28-,41-27-,42-28+,45-31-,46-32+,49-31-,49-43-,50-32-,50-44-
• InChIKey: ZCISRIHHEXSWIR-BUERMMCESA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: lutetium(3+) ion 4,5-diethyl-9,24-bis(3-hydroxypropyl)-16,17-bis({2-[2-(2-methoxyethoxy)ethoxy]ethoxy})-10,23-dimethyl-13,20,25,26,27-pentaazapentacyclo[20.2.1.1^3,^6.1^8,^1^1.0^1^4,^1^9]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaen-27-ide diacetate
• IUPAC Traditional name: lutetium(3+) ion 4,5-diethyl-9,24-bis(3-hydroxypropyl)-16,17-bis({2-[2-(2-methoxyethoxy)ethoxy]ethoxy})-10,23-dimethyl-13,20,25,26,27-pentaazapentacyclo[20.2.1.1^3,^6.1^8,^1^1.0^1^4,^1^9]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaen-27-ide diacetate
• Synonyms: Antrin; Lu texaphyrin; Lu-Tex; Lutetium texaphyrin; Lutrin; Optrin; PCI 0123; Motexafin lutetium

Database IDs

• CAS Number: 246252-04-0
• PubChem SID: 162222766
• PubChem CID: 9919942; 3081907
• Wikipedia Title: Motexafin_lutetium

CALCULATED PROPERTIES

• Acid pKa: 15.622147
• H Acceptors: 15
• H Donor: 2
• LogD (pH = 5.5): 6.764677
• LogD (pH = 7.4): 6.764882
• Log P: 6.764885
• Molar Refractivity: 243.0797 cm^3
• Polarizability: 98.699615 Å^3
• Polar Surface Area: 178.75 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false