3-[(10E,15R)-20-(2-carboxyethyl)-15-ethenyl-10-(hydroxymethylidene)-5,9,14,19-tetramethyl-2,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8,11,13,16,18,20-nonaen-4-yl]propanoic acid

• ChemBase ID: 2921
• Molecular Formular: C33H32FeN4O5
• Molecular Mass: 620.47598
• Monoisotopic Mass: 620.17220764
• SMILES: CC1=C2C=c3n4c(C=c5n6c(=Cc7c(CCC(=O)O)c(C)c8C=C([C@@H]1C=C)N2[Fe]46n78)c(CCC(=O)O)c5C)c(C)/c/3=C\O
• Canonical SMILES: C=C[C@@H]1C(=C2N3C1=Cc1c(C)c(c4n1[Fe]13n3c(=Cc5n1c(=C2)/c(=C/O)/c5C)c(c(c3=C4)CCC(=O)O)C)CCC(=O)O)C
• InChI: InChI=1S/C33H32N4O5.Fe/c1-6-20-16(2)26-13-31-23(15-38)19(5)25(37-31)11-24-17(3)21(7-9-32(39)40)29(35-24)14-30-22(8-10-33(41)42)18(4)27(36-30)12-28(20)34-26;/h6,11-15,20,38H,1,7-10H2,2-5H3,(H,39,40)(H,41,42);/q-4;+4/b23-15+,24-11-,28-12-,29-14-,31-13-;/t20-;/m1./s1
• InChIKey: FHUDUDXQVBEXIJ-LZJJCVEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(10E,15R)-20-(2-carboxyethyl)-15-ethenyl-10-(hydroxymethylidene)-5,9,14,19-tetramethyl-2,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8,11,13,16,18,20-nonaen-4-yl]propanoic acid
• IUPAC Traditional name: @2-formyl-protoporphryn ix
• Synonyms: 2-Formyl-Protoporphryn Ix

Database IDs

• PubChem SID: 46507325; 160966368
• PubChem CID: 46936614

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1573353
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.94309443
• LogD (pH = 7.4): -3.3231947
• Log P: -0.6971394
• Molar Refractivity: 169.6788 cm^3
• Polarizability: 63.05149 Å^3
• Polar Surface Area: 109.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 3.09
• LOG S: -2.75
• Solubility (Water): 1.10e+00 g/l

DETAILS

DrugBank - DB03224

Drug information: experimental