3-[(2Z,7Z,11Z,16Z)-5-(2-carboxyethyl)-14,19-diethenyl-22-hydroxy-4,10,15,20-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaen-9-yl]propanoic acid

• ChemBase ID: 133124
• Molecular Formular: C34H33FeN4O5
• Molecular Mass: 633.49462
• Monoisotopic Mass: 633.18003268
• SMILES: Cc1c2=CC3=NC(=Cc4c(c(c5n4[Fe](n2c(=CC2=NC(=C5)C(=C2CCC(=O)O)C)c1CCC(=O)O)O)C)C=C)C(=C3C=C)C
• Canonical SMILES: C=CC1=C(C)C2=Cc3c(C=C)c(c4n3[Fe](n3c(=CC1=N2)c(C)c(c3=CC1=NC(=C4)C(=C1CCC(=O)O)C)CCC(=O)O)O)C
• 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/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
• InChIKey: BMUDPLZKKRQECS-HXFTUNQESA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2Z,7Z,11Z,16Z)-5-(2-carboxyethyl)-14,19-diethenyl-22-hydroxy-4,10,15,20-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaen-9-yl]propanoic acid
• IUPAC Traditional name: 3-[(2Z,7Z,11Z,16Z)-5-(2-carboxyethyl)-14,19-diethenyl-22-hydroxy-4,10,15,20-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaen-9-yl]propanoic acid
• Synonyms: Haematin; Hematin; Hematin porcine; 血色素

Database IDs

• CAS Number: 15489-90-4
• EC Number: 239-518-9
• MDL Number: MFCD00011615
• Merck Index: 144635
• PubChem SID: 24895570; 162227401
• PubChem CID: 446067

CALCULATED PROPERTIES

• Acid pKa: 3.6156995
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 4.6141963
• LogD (pH = 7.4): 1.3158871
• Log P: 7.524651
• Molar Refractivity: 167.5972 cm^3
• Polarizability: 70.20547 Å^3
• Polar Surface Area: 130.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: NO6725000
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%