2-[9,14,19-tris(carboxymethyl)-5,10,15,20-tetrakis(3-ethoxy-3-oxopropyl)-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]acetic acid

• ChemBase ID: 105039
• Molecular Formular: C48H54N4O16
• Molecular Mass: 942.95956
• Monoisotopic Mass: 942.35348167
• SMILES: CCOC(=O)CCc1c(CC(=O)O)/c/2=C/C3=N/C(=C/c4c(CCC(=O)OCC)c(CC(=O)O)c([nH]4)/C=C/4\N=C(/C=c/1\[nH]2)C(=C4CCC(=O)OCC)CC(=O)O)/C(=C3CCC(=O)OCC)CC(=O)O
• Canonical SMILES: CCOC(=O)CCC1=C(CC(=O)O)/C/2=C\c3[nH]c(c(c3CCC(=O)OCC)CC(=O)O)/C=C/3\N=C(/C=c/4\[nH]/c(=C\C1=N2)/c(CC(=O)O)c4CCC(=O)OCC)C(=C3CCC(=O)OCC)CC(=O)O
• InChI: InChI=1S/C48H54N4O16/c1-5-65-45(61)13-9-25-29(17-41(53)54)37-22-34-27(11-15-47(63)67-7-3)31(19-43(57)58)39(51-34)24-36-28(12-16-48(64)68-8-4)32(20-44(59)60)40(52-36)23-35-26(10-14-46(62)66-6-2)30(18-42(55)56)38(50-35)21-33(25)49-37/h21-24,49,52H,5-20H2,1-4H3,(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b33-21-,34-22-,35-23+,36-24-,37-22-,38-21+,39-24-,40-23-
• InChIKey: HSSRGIMBJBMGGR-ROFSJRPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[9,14,19-tris(carboxymethyl)-5,10,15,20-tetrakis(3-ethoxy-3-oxopropyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]acetic acid; 2-[9,14,19-tris(carboxymethyl)-5,10,15,20-tetrakis(3-ethoxy-3-oxopropyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]acetic acid
• IUPAC Traditional name: [9,14,19-tris(carboxymethyl)-5,10,15,20-tetrakis(3-ethoxy-3-oxopropyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]acetic acid; [9,14,19-tris(carboxymethyl)-5,10,15,20-tetrakis(3-ethoxy-3-oxopropyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]acetic acid
• Synonyms: 21H,23H-Porphine-2,7,12,17-tetrapropanoic acid, 3,8,13,18-tetrakis(2-ethoxy-2-oxoethyl)-, tetraethyl ester; Uroporphyrin I ethyl ester from bovine porphyric urine; UROPORPHYRIN I ETHYL ESTER; 尿卟啉 I 乙酯 来源于牛卟啉尿

Database IDs

• CAS Number: 54090-85-6
• MDL Number: MFCD00079637
• PubChem SID: 162091772; 24900670
• PubChem CID: 44134992

CALCULATED PROPERTIES

• Acid pKa: 3.3947246
• H Acceptors: 14
• H Donor: 6
• LogD (pH = 5.5): -0.022169564
• LogD (pH = 7.4): -6.753855
• Log P: 3.4313962
• Molar Refractivity: 239.3922 cm^3
• Polarizability: 97.538605 Å^3
• Polar Surface Area: 311.76 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

MP Biomedicals - 02158247

Enzymatic source
Crystalline
E (405/1% in chloroform) = 1,400-2,000.

Sigma Aldrich - U8751

Application
Reactant for tetramization of ethyl 3-(4-ethocycarbonylmethyl-1H-pyrrol-3-yl)propionate with formaldehyde1