CAS 156436-89-4|Motexafin gadolinium|gadolinium(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

C₅₂H₇₂GdN₅O₁₄

Molecular Mass

1148.40318

Exact Mass

1148.43168001

Charge

InChI

InChI=1S/C48H66N5O10.2C2H4O2.Gd/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

VAZLWPAHMORDGR-RJXZUKJRSA-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.[Gd+3]

Isomeric Smiles

[Gd+3].[O-]C(=O)C.[O-]C(=O)C.N1=C2C(=C(/C/1=C/c1[n-]c(/C=C/3\N=C(/C=N\c4c(/N=C\2)cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c4)C(=C3CCCO)C)c(c1CC)CC)CCCO)C

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

Motexafin gadolinium

IUPAC name

gadolinium(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

CHEBI ID

Chemspider ID

CAS Number

KEGG ID

Wikipedia Title