methyl 3-[10,15-diethyl-20-(3-methoxy-3-oxopropyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoate

• ChemBase ID: 104298
• Molecular Formular: C36H42N4O4
• Molecular Mass: 594.74308
• Monoisotopic Mass: 594.32060584
• SMILES: CCc1c(C)/c/2=C/C3=N/C(=C/c4c(CCC(=O)OC)c(C)c([nH]4)/C=C/4\N=C(/C=c/1\[nH]2)C(=C4CC)C)/C(=C3C)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC1=C(C)C2=N/C/1=C/c1[nH]c(c(c1CCC(=O)OC)C)/C=C/1\N=C(/C=c/3\[nH]/c(=C\2)/c(C)c3CC)C(=C1CC)C
• InChI: InChI=1S/C36H42N4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27/h15-18,37,40H,9-14H2,1-8H3/b27-15-,28-15+,29-16-,30-17-,31-16-,32-17-,33-18+,34-18-
• InChIKey: LUUYUVIPWOKSNM-LKHIKGRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[10,15-diethyl-20-(3-methoxy-3-oxopropyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoate
• IUPAC Traditional name: methyl 3-[10,15-diethyl-20-(3-methoxy-3-oxopropyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoate
• Synonyms: MESOPORPHYRIN IX DIMETHYL ESTER

Database IDs

• CAS Number: 1263-63-4
• PubChem SID: 162091438
• PubChem CID: 79151

CALCULATED PROPERTIES

• Acid pKa: 15.657639
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 8.958698
• LogD (pH = 7.4): 9.056838
• Log P: 9.0581665
• Molar Refractivity: 173.2612 cm^3
• Polarizability: 71.44067 Å^3
• Polar Surface Area: 109.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 02155368

Crystalline