10,14-bis(2-carboxyethyl)-4,19-diethenyl-7-hydroxy-5,9,15,20-tetramethyl-2,22,23,25-tetraaza-1-zincaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-1,1-bis(ylium)-2,23-diuide

• ChemBase编号: 2630
• 分子式: C34H32N4O5Zn
• 平均质量: 642.02168
• 单一同位素质量: 640.16641214
• SMILES: Cc1c(C=C)c2=Cc3[n-]4c(=Cc5c(CCC(=O)O)c(C)c6n5[Zn+2]54n2c1=Cc1[n-]5c(=C6O)c(C)c1C=C)c(CCC(=O)O)c3C
• Canonical SMILES: C=Cc1c(C)c2=C(O)c3n4[Zn+2]56[n-]2c1C=c1c(C)c(c(=Cc2[n-]6c(=Cc4c(c3C)CCC(=O)O)c(c2C)CCC(=O)O)n51)C=C
• InChI: InChI=1S/C34H34N4O5.Zn/c1-7-20-16(3)24-14-27-21(8-2)18(5)32(37-27)34(43)33-19(6)23(10-12-31(41)42)29(38-33)15-28-22(9-11-30(39)40)17(4)25(36-28)13-26(20)35-24;/h7-8,13-15H,1-2,9-12H2,3-6H3,(H5,35,36,37,38,39,40,41,42,43);/q;+2/p-2/b24-14-,25-13-,26-13-,27-14-,28-15-,29-15-,34-32+,34-33+
• InChIKey: GKGQUBKNYNPVCL-GYHFSKQYSA-L

名称和登记号

名称

• IUPAC标准名: 10,14-bis(2-carboxyethyl)-4,19-diethenyl-7-hydroxy-5,9,15,20-tetramethyl-2,22,23,25-tetraaza-1-zincaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-1,1-bis(ylium)-2,23-diuide
• IUPAC传统名: 10,14-bis(2-carboxyethyl)-4,19-diethenyl-7-hydroxy-5,9,15,20-tetramethyl-2,22,23,25-tetraaza-1-zincaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-1,1-bis(ylium)-2,23-diuide
• 别名: Zn(Ii)-(20-Oxo-Protoporphyrin Ix)

登记号

• PubChem SID: 46507398; 160966079
• PubChem CID: 0

理论计算性质

• 质子受体: 0
• 质子供体: 0
• 摩尔折射率: 178.0778 cm^3
• 极化表面积: 109.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

详细说明

DrugBank - DB02920

Drug information: experimental