methyl 3-[5,10,14,20-tetrakis(2-methoxy-2-oxoethyl)-9,15,19-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: 130627
• 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(=C3CCC(=O)OC)CC(=O)OC)CCC(=O)OC)CC(=O)OC
• Canonical SMILES: COC(=O)CCC1=C(CC(=O)OC)C2=N/C/1=C\c1[nH]c(c(c1CCC(=O)OC)CC(=O)OC)/C=c/1\[nH]/c(=C\C3=N/C(=C\2)/C(=C3CCC(=O)OC)CC(=O)OC)/c(c1CCC(=O)OC)CC(=O)OC
• InChI: InChI=1S/C48H54N4O16/c1-61-41(53)13-9-25-29(17-45(57)65-5)37-22-35-27(11-15-43(55)63-3)30(18-46(58)66-6)38(51-35)23-36-28(12-16-44(56)64-4)32(20-48(60)68-8)40(52-36)24-39-31(19-47(59)67-7)26(10-14-42(54)62-2)34(50-39)21-33(25)49-37/h21-24,49,51H,9-20H2,1-8H3/b33-21-,34-21-,35-22-,36-23-,37-22-,38-23-,39-24-,40-24-
• InChIKey: UPRSDHFCTQLTGV-OJKAWOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[5,10,14,20-tetrakis(2-methoxy-2-oxoethyl)-9,15,19-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-[5,10,14,20-tetrakis(2-methoxy-2-oxoethyl)-9,15,19-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 III octamethyl ester; 尿卟啉 III 八甲酯

Database IDs

• CAS Number: 15435-60-6
• EC Number: 239-447-3
• MDL Number: MFCD00058738
• PubChem SID: 24900637; 162224905
• PubChem CID: 3265939

CALCULATED PROPERTIES

• Acid pKa: 13.213579
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): 4.6193357
• LogD (pH = 7.4): 4.6786923
• 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

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - U2877

Analysis Note
实际的 E1%/406 见标签
包装
1 mg in glass bottle