methyl 3-[5,10,15,20-tetrakis(2-methoxy-2-oxoethyl)-9,14,19-tris(3-methoxy-3-oxopropyl)-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]propanoate

• ChemBase ID: 130550
• Molecular Formular: C48H54N4O16
• Molecular Mass: 942.95956
• Monoisotopic Mass: 942.35348167
• SMILES: COC(=O)CCc1/c/2=C/c3c(c(c([nH]3)/C=C/3\N=C(/C=C/4\N=C(/C=c(/c1CC(=O)OC)\[nH]2)C(=C4CC(=O)OC)CCC(=O)OC)C(=C3CC(=O)OC)CCC(=O)OC)CCC(=O)OC)CC(=O)OC
• Canonical SMILES: COC(=O)CCC1=C(CC(=O)OC)/C/2=C/C3=N/C(=C\c4[nH]c(/C=c/5\[nH]/c(=C\C1=N2)/c(CC(=O)OC)c5CCC(=O)OC)c(CC(=O)OC)c4CCC(=O)OC)/C(=C3CCC(=O)OC)CC(=O)OC
• InChI: InChI=1S/C48H54N4O16/c1-61-41(53)13-9-25-29(17-45(57)65-5)37-22-34-27(11-15-43(55)63-3)31(19-47(59)67-7)39(51-34)24-36-28(12-16-44(56)64-4)32(20-48(60)68-8)40(52-36)23-35-26(10-14-42(54)62-2)30(18-46(58)66-6)38(50-35)21-33(25)49-37/h21-24,49-50H,9-20H2,1-8H3/b33-21-,34-22-,35-23-,36-24-,37-22-,38-21-,39-24-,40-23-
• InChIKey: KBKZLUAVUDHBNV-GOJGWFAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[5,10,15,20-tetrakis(2-methoxy-2-oxoethyl)-9,14,19-tris(3-methoxy-3-oxopropyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]propanoate
• IUPAC Traditional name: methyl 3-[5,10,15,20-tetrakis(2-methoxy-2-oxoethyl)-9,14,19-tris(3-methoxy-3-oxopropyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]propanoate
• Synonyms: Uroporphyrin I octamethyl ester; 尿卟啉 I 八甲基酯

Database IDs

• CAS Number: 10170-03-3
• EC Number: 233-444-0
• MDL Number: MFCD00015531
• PubChem SID: 24900639; 162224828
• PubChem CID: 66288

CALCULATED PROPERTIES

• Acid pKa: 13.2124815
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): 4.619245
• LogD (pH = 7.4): 4.678691
• Log P: 4.6794925
• Molar Refractivity: 239.4742 cm^3
• Polarizability: 98.53246 Å^3
• Polar Surface Area: 267.76 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: ~95%

DETAILS

Sigma Aldrich - U3253

Analysis Note
实际的 E1%/406 见标签