magnesium(2+) ion (3R,21S,22S)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaene-7,24-diide

• ChemBase编号: 108139
• 分子式: C55H72MgN4O5
• 平均质量: 893.48898
• 单一同位素质量: 892.53531312
• SMILES: [Mg+2].CCC1=C(C)C2=N/C/1=C\c1c(C)c3c([n-]1)/C(=C/1\N=C(/C=c/4\[n-]/c(=C\2)/c(C=C)c4C)[C@@H](C)[C@@H]1CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)/[C@@H](C(=O)OC)C3=O
• Canonical SMILES: COC(=O)[C@@H]1/C/2=C\3/N=C([C@H]([C@@H]3CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)C)/C=c/3\[n-]/c(=C\C4=N/C(=C\c5[n-]c2c(C1=O)c5C)/C(=C4C)CC)/c(c3C)C=C.[Mg+2]
• InChI: InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/t32-,33-,37+,41+,51-;/m1./s1
• InChIKey: ATNHDLDRLWWWCB-NUJVNYPSSA-M

名称和登记号

名称

• IUPAC标准名: magnesium(2+) ion (3R,21S,22S)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaene-7,24-diide
• IUPAC传统名: magnesium(2+) (3R,21S,22S)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaene-7,24-diide
• 别名: CHLOROPHYLL, OIL SOLUBLE

登记号

• CAS号: 1406-65-1
• EC号: 215-800-7
• PubChem SID: 162090136
• PubChem CID: 16667503

理论计算性质

• Acid pKa: 2.6150832
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 13.266291
• LogD (pH = 7.4): 12.679054
• Log P: 13.26034
• 摩尔折射率: 261.4315 cm^3
• 极化性: 103.846306 Å^3
• 极化表面积: 121.23 Å^2
• 可自由旋转的化学键: 22
• 里宾斯基五规则: false

分子性质

安全信息

• RTECS编号: FW6420000