propan-2-yl 3-{5,10,15,20-tetramethyl-9,14,19-tris[3-oxo-3-(propan-2-yloxy)propyl]-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}propanoate

• ChemBase ID: 137849
• Molecular Formular: C48H62N4O8
• Molecular Mass: 823.02788
• Monoisotopic Mass: 822.45676496
• SMILES: Cc1c2/C=C\3/N=C(/C=c\4/c(c(/c(=C/C5=N/C(=C\c(c1CCC(=O)OC(C)C)[nH]2)/C(=C5CCC(=O)OC(C)C)C)/[nH]4)C)CCC(=O)OC(C)C)C(=C3CCC(=O)OC(C)C)C
• Canonical SMILES: CC(OC(=O)CCC1=C(C)/C/2=C/c3[nH]c(c(c3CCC(=O)OC(C)C)C)/C=C\3/N=C(/C=c/4\[nH]/c(=C\C1=N2)/c(C)c4CCC(=O)OC(C)C)C(=C3CCC(=O)OC(C)C)C)C
• InChI: InChI=1S/C48H62N4O8/c1-25(2)57-45(53)17-13-33-29(9)37-22-42-35(15-19-47(55)59-27(5)6)31(11)39(51-42)24-44-36(16-20-48(56)60-28(7)8)32(12)40(52-44)23-43-34(14-18-46(54)58-26(3)4)30(10)38(50-43)21-41(33)49-37/h21-28,49,52H,13-20H2,1-12H3/b37-22-,38-21-,39-24+,40-23-,41-21-,42-22+,43-23-,44-24-
• InChIKey: USFKTIOJFISLSQ-GAIIRTBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 3-{5,10,15,20-tetramethyl-9,14,19-tris[3-oxo-3-(propan-2-yloxy)propyl]-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}propanoate
• IUPAC Traditional name: isopropyl 3-[9,14,19-tris(3-isopropoxy-3-oxopropyl)-5,10,15,20-tetramethyl-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]propanoate
• Synonyms: Tetraisopropyl 3,8,13,18-tetramethyl-21H,23H-porphine-2,7,12,17-tetrapropionate; Coproporphyrin I tetraisopropyl ester; 四异丙基3,8,13,18-四甲基-21H,23H-卟吩-2,7,12,17-四丙酸酯; 粪卟啉I四异丙酯

Database IDs

• CAS Number: 145612-65-3
• MDL Number: MFCD00010523
• PubChem SID: 162232110
• PubChem CID: 4157891

CALCULATED PROPERTIES

• Acid pKa: 15.390955
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 10.594049
• LogD (pH = 7.4): 10.690831
• Log P: 10.692141
• Molar Refractivity: 232.0018 cm^3
• Polarizability: 95.149635 Å^3
• Polar Surface Area: 162.56 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Empirical Formula (Hill Notation): C48H62N4O8