3-[16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoic acid

• ChemBase编号: 105883
• 分子式: C35H36N4O5
• 平均质量: 592.68414
• 单一同位素质量: 592.26857027
• SMILES: CCC1=C(C)/C/2=C/c3c(C=C)c(C)c([nH]3)/C=C/3\N=C(C(CCC(=O)O)C3C)C3=c4[nH]/c(=C\C1=N2)/c(C)c4C(=O)C3C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)c2c3=C1C1=N/C(=C\c4[nH]c(c(c4C)C=C)/C=C/4\N=C(/C=c(/c2C)\[nH]3)C(=C4C)CC)/C(C1CCC(=O)O)C
• InChI: InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/b22-12+,23-13-,24-12-,25-14-,26-13+,27-14-,32-30-
• InChIKey: NSFSLUUZQIAOOX-XXTGZKQYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoic acid
• IUPAC传统名: 3-[16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoic acid
• 别名: PHEOPHORBIDE A

登记号

• PubChem SID: 162105367
• PubChem CID: 5901209

理论计算性质

• Acid pKa: 2.5829077
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.806261
• LogD (pH = 7.4): 1.8469609
• Log P: 4.05104
• 摩尔折射率: 167.465 cm^3
• 极化性: 67.38202 Å^3
• 极化表面积: 138.03 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

• 保存条件: 2-8°C, Protect from light

详细说明

MP Biomedicals - 02194907

Light Sensitive