156436-89-4|Motexafin gadolinium|gadolinium(3+) ion 4,5-diethyl-9,24-bis(3-hydro...

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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: ChemBase ID: 128458; Molecular Formular: C52H72GdN5O14; Molecular Mass: 1148.40318; Monoisotopic Mass: 1148.43168001
SMILES and InChIs

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
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.[Gd+3]
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
Cite this record CBID:128458 http://www.chembase.cn/molecule-128458.html

NAMES AND DATABASE IDS

Names Database IDs

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

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

Synonyms

Motexafin gadolinium

CAS Number

156436-89-4

PubChem SID

162222765

PubChem CID

158385

CHEBI ID

50161

Chemspider ID

139341

KEGG ID

D05080

Wikipedia Title

Motexafin_gadolinium

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

Data Source	Data ID
Wikipedia	Motexafin_gadolinium
PubChem	158385

Data Source

Data ID

Price

Data Source	Data ID
Wikipedia	Motexafin_gadolinium
PubChem	158385

CALCULATED PROPERTIES

JChem

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 cm³	Polarizability	98.699615 Å³
Polar Surface Area	178.75 Å²	Rotatable Bonds	28
Lipinski's Rule of Five	false