CAS 246252-04-0|Optrin|PCI 0123|Lu-Tex|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...

General Information

Structure

Molecular Formula

C₅₂H₇₂LuN₅O₁₄

Molecular Mass

1166.11998

Exact Mass

1165.44834801

Charge

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

Canonic 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]

Isomeric 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]

Calculated Properties

JChem

Acid pKa

15.622147

H Acceptors

H Donor

LogD (pH = 5.5)

6.764677

LogD (pH = 7.4)

6.764882

Log P

6.764885

Molar Refractivity

243.0797

Polarizability

98.699615

Polar Surface Area

178.75

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

OptrinLu-TexPCI 0123Motexafin lutetiumAntrinLutetium texaphyrinLutrinLu texaphyrin

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[20.2.1.1³,⁶.1⁸,¹¹.0¹⁴,¹⁹]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaen-27-ide diacetate

IUPAC Traditional name

Names and Identifiers

Registration numbers

Wikipedia Title

PubChem CID

CAS Number

PubChem SID

Registration numbers