trisodium (8S,9S,15Z)-8-(2-carboxylatoethyl)-14-ethenyl-19-ethyl-9,13,25-trimethyl-4-oxo-1,24,26,27-tetraaza-23-cupraheptacyclo[10.10.2.1^{3,22}.1^{7,10}.1^{17,20}.0^{2,6}.0^{15,24}]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaene-5,18-dicarboxylate

• ChemBase编号: 112854
• 分子式: C34H27CuN4Na3O7
• 平均质量: 736.11609
• 单一同位素质量: 735.08687957
• SMILES: [Na+].[Na+].[Na+].CCC1=C(C(=O)[O-])C2=NC1=Cc1c(C)c3c4n1[Cu]n1c(=CC5=NC(=C4C(C(=O)[O-])C3=O)[C@@H](CCC(=O)[O-])[C@@H]5C)c(C)c(C=C)c1=C2
• Canonical SMILES: CCC1=C(C(=O)[O-])C2=NC1=Cc1n3[Cu]n4c(=C2)c(C=C)c(c4=CC2=NC(=C4c3c(c1C)C(=O)C4C(=O)[O-])[C@@H](CCC(=O)[O-])[C@@H]2C)C.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C34H32N4O7.Cu.3Na/c1-6-16-13(3)19-10-20-14(4)18(8-9-25(39)40)30(37-20)28-29(34(44)45)32(41)26-15(5)21(38-31(26)28)11-23-17(7-2)27(33(42)43)24(36-23)12-22(16)35-19;;;;/h6,10-12,14,18,29H,1,7-9H2,2-5H3,(H5,35,36,37,38,39,40,41,42,43,44,45);;;;/q;+2;3*+1/p-5/t14-,18-,29?;;;;/m0..../s1
• InChIKey: PZCRGWVRQHVKLF-XBCDHQIHSA-I

名称和登记号

名称

• IUPAC标准名: trisodium (8S,9S,15Z)-8-(2-carboxylatoethyl)-14-ethenyl-19-ethyl-9,13,25-trimethyl-4-oxo-1,24,26,27-tetraaza-23-cupraheptacyclo[10.10.2.1^{3,22}.1^{7,10}.1^{17,20}.0^{2,6}.0^{15,24}]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaene-5,18-dicarboxylate
• IUPAC传统名: tripotassium (8S,9S,15Z)-8-(2-carboxylatoethyl)-14-ethenyl-19-ethyl-9,13,25-trimethyl-4-oxo-1,24,26,27-tetraaza-23-cupraheptacyclo[10.10.2.1^{3,22}.1^{7,10}.1^{17,20}.0^{2,6}.0^{15,24}]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaene-5,18-dicarboxylate
• 别名: CHLOROPHYLLIN SODIUM COPPER

登记号

• CAS号: 97659-67-1
• PubChem SID: 162097726
• PubChem CID: 25113301

理论计算性质

• Acid pKa: 2.9155343
• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): -1.2806346
• LogD (pH = 7.4): -5.562677
• Log P: 3.1161819
• 摩尔折射率: 198.6436 cm^3
• 极化性: 68.00988 Å^3
• 极化表面积: 173.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

安全信息

• RTECS编号: FW6420000