(4E,6Z,8S,10E,12R,13S,14R,16S,17R)-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate

• ChemBase编号: 128163
• 分子式: C30H42N2O8
• 平均质量: 558.66308
• 单一同位素质量: 558.29411631
• SMILES: C[C@H]1C[C@H]([C@@H]([C@@H](/C=C(/C([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C=C([C@@H]1OC)C2=O)/C)C)OC(=O)N)\C)C)OC)OC
• Canonical SMILES: CO[C@@H]1[C@H](C)/C=C(\C)/C(OC(=O)N)[C@@H](C)/C=C\C=C(\C(=O)NC2=CC(=O)C=C([C@@H]([C@H](C[C@H]1OC)C)OC)C2=O)/C
• InChI: InChI=1S/C30H42N2O8/c1-16-10-9-11-17(2)29(35)32-23-15-21(33)14-22(25(23)34)27(38-7)20(5)13-24(37-6)28(39-8)19(4)12-18(3)26(16)40-30(31)36/h9-12,14-16,19-20,24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/b10-9-,17-11+,18-12+/t16-,19+,20-,24+,26?,27+,28-/m0/s1
• InChIKey: PLTGBUPHJAKFMA-OEPVMNMSSA-N

名称和登记号

名称

• IUPAC标准名: (4E,6Z,8S,10E,12R,13S,14R,16S,17R)-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
• IUPAC传统名: (4E,6Z,8S,10E,12R,13S,14R,16S,17R)-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
• 别名: Macbecin I; Macbecin

登记号

• CAS号: 73341-72-7
• PubChem SID: 162222477
• PubChem CID: 5458728
• 维基百科标题: Macbecin

理论计算性质

• Acid pKa: 12.812254
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.331263
• LogD (pH = 7.4): 3.3312616
• Log P: 3.331263
• 摩尔折射率: 155.4145 cm^3
• 极化性: 58.694096 Å^3
• 极化表面积: 143.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false