CAS 15489-90-4|3-[20-(2-carboxyethyl)-9,14-diethenyl-22-hydroxy-5,10,15,19-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12...

General Information

Structure

Molecular Formula

C₃₄H₃₃FeN₄O₅

Molecular Mass

633.49462

Exact Mass

633.18003268

Charge

InChI

InChI=1S/C34H34N4O4.Fe.H2O/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);;1H2/q;+3;/p-3

InChIKey

BMUDPLZKKRQECS-UHFFFAOYSA-K

Canonic Smiles

C=CC1=C(C)C2=NC1=Cc1c(C)c(c3n1[Fe](n1c(=C2)c(C)c(c1=CC1=NC(=C3)C(=C1CCC(=O)O)C)CCC(=O)O)O)C=C

Isomeric Smiles

CC1=C(CCC(=O)O)C2=NC1=Cc1c(C=C)c(C)c3C=C4N=C(C=c5n([Fe](O)n13)c(=C2)c(CCC(=O)O)c5C)C(=C4C=C)C

Calculated Properties

JChem

Acid pKa

3.6162271

H Acceptors

H Donor

LogD (pH = 5.5)

4.616508

LogD (pH = 7.4)

1.3172971

Log P

7.5261903

Molar Refractivity

167.5972

Polarizability

70.20547

Polar Surface Area

130.47

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

HEMATIN PORCINE

IUPAC Traditional name

3-[20-(2-carboxyethyl)-9,14-diethenyl-22-hydroxy-5,10,15,19-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1^{3,6}.1^{13,16}.0^{8,23}.0^{18,21}]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid

IUPAC name

Names and Identifiers

Registration numbers

CAS Number

EC Number

PubChem CID

PubChem SID

Registration numbers