methyl (5R,8S,9S,10Z,16Z,21Z)-14-ethenyl-19-ethyl-18-formyl-9,13,25-trimethyl-4-oxo-8-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-1,24,26,27-tetraaza-23-magnesaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2(6),3(25),7(27),10,12,14,16,18,20(26),21-decaene-5-carboxylate

• ChemBase编号: 130491
• 分子式: C55H70MgN4O6
• 平均质量: 907.4725
• 单一同位素质量: 906.51457768
• SMILES: CCC1=C(C2=Cc3c(c(c4n3[Mg]n3c(=CC1=N2)c(c1c3=C(C2=NC(=C4)[C@H]([C@@H]2CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)[C@H](C1=O)C(=O)OC)C)C)C=C)C=O
• Canonical SMILES: COC(=O)[C@@H]1C2=c3c(C1=O)c(c1=CC4=NC(=Cc5n([Mg]n31)c(C=C1N=C2[C@@H](CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)[C@@H]1C)c(c5C=C)C)C(=C4CC)C=O)C
• InChI: InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32-,33-,36+,40+,51-;/m1./s1
• InChIKey: NSMUHPMZFPKNMZ-VBYMZDBQSA-M

名称和登记号

名称

• IUPAC标准名: methyl (5R,8S,9S,10Z,16Z,21Z)-14-ethenyl-19-ethyl-18-formyl-9,13,25-trimethyl-4-oxo-8-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-1,24,26,27-tetraaza-23-magnesaheptacyclo[10.10.2.1^3,^2^2.1^7,^1^0.1^1^7,^2^0.0^2,^6.0^1^5,^2^4]heptacosa-2(6),3(25),7(27),10,12,14,16,18,20(26),21-decaene-5-carboxylate
• IUPAC传统名: methyl (5R,8S,9S,10Z,16Z,21Z)-14-ethenyl-19-ethyl-18-formyl-9,13,25-trimethyl-4-oxo-8-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-1,24,26,27-tetraaza-23-magnesaheptacyclo[10.10.2.1^3,^2^2.1^7,^1^0.1^1^7,^2^0.0^2,^6.0^1^5,^2^4]heptacosa-2(6),3(25),7(27),10,12,14,16,18,20(26),21-decaene-5-carboxylate
• 别名: Chlorophyll b

登记号

• PubChem SID: 162224770
• PubChem CID: 25244471; 11593175
• CHEBI ID: 27888
• Chemspider ID: 16739843
• 维基百科标题: Chlorophyll_b

理论计算性质

• Acid pKa: 3.7850883
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 11.409419
• LogD (pH = 7.4): 10.881815
• Log P: 12.0109
• 摩尔折射率: 262.9743 cm^3
• 极化性: 105.7779 Å^3
• 极化表面积: 122.38 Å^2
• 可自由旋转的化学键: 23
• 里宾斯基五规则: false