(15R,16S,20S)-11-[(2S)-2-[(2S,4R,5E)-5-ethylidene-7-oxido-7,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-7-ium-4-yl]-3-methoxy-3-oxopropyl]-19-(methoxycarbonyl)-16-methyl-17-oxa-3,13λ5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,18-heptaen-13-ylium-3-ide

• ChemBase编号: 304539
• 分子式: C42H44N4O6
• 平均质量: 700.82196
• 单一同位素质量: 700.32608515
• SMILES: c1ccc2c(c1)c1c([nH]2)[C@H]2[N+](CC1)(C/C(=C/C)/[C@H](C2)[C@H](Cc1c2c(c3[n+](c1)C[C@H]1[C@H](C3)C(=CO[C@H]1C)C(=O)OC)[n-]c1c2cccc1)C(=O)OC)[O-]
• Canonical SMILES: COC(=O)[C@H]([C@H]1C[C@H]2c3[nH]c4c(c3CC[N+]2(C/C/1=C/C)[O-])cccc4)Cc1c[n+]2C[C@@H]3[C@H](C)OC=C([C@H]3Cc2c2c1c1ccccc1[n-]2)C(=O)OC
• InChI: InChI=1S/C42H44N4O6/c1-5-24-21-46(49)15-14-27-26-10-6-8-12-34(26)43-39(27)37(46)18-29(24)31(41(47)50-3)16-25-19-45-20-32-23(2)52-22-33(42(48)51-4)30(32)17-36(45)40-38(25)28-11-7-9-13-35(28)44-40/h5-13,19,22-23,29-32,37,43H,14-18,20-21H2,1-4H3/b24-5-/t23-,29-,30-,31-,32+,37-,46?/m0/s1
• InChIKey: WZNNIJLBAKQFKD-GUSMRSMBSA-N

名称和登记号

名称

• IUPAC标准名: (15R,16S,20S)-11-[(2S)-2-[(2S,4R,5E)-5-ethylidene-7-oxido-7,17-diazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-7-ium-4-yl]-3-methoxy-3-oxopropyl]-19-(methoxycarbonyl)-16-methyl-17-oxa-3,13λ^5-diazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(13),2(10),4(9),5,7,11,18-heptaen-13-ylium-3-ide
• IUPAC传统名: (15R,16S,20S)-11-[(2S)-2-[(2S,4R,5E)-5-ethylidene-7-oxido-7,17-diazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-7-ium-4-yl]-3-methoxy-3-oxopropyl]-19-(methoxycarbonyl)-16-methyl-17-oxa-3,13λ^5-diazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(13),2(10),4(9),5,7,11,18-heptaen-13-ylium-3-ide
• 别名: BBP00764

理论计算性质

• Acid pKa: 11.678088
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11764976
• LogD (pH = 7.4): -0.1174651
• Log P: -0.1174424
• 摩尔折射率: 200.9422 cm^3
• 极化性: 79.63427 Å^3
• 极化表面积: 117.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder