3,9,15-tribenzyl-4,10,16-trimethyl-6,12,18-tris(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

• ChemBase编号: 132634
• 分子式: C45H57N3O9
• 平均质量: 783.94878
• 单一同位素质量: 783.40948042
• SMILES: CC(C)C1C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)Cc1ccccc1)C)C(C)C)Cc1ccccc1)C)C(C)C)Cc1ccccc1)C
• Canonical SMILES: CC(C1OC(=O)C(Cc2ccccc2)N(C)C(=O)C(OC(=O)C(N(C(=O)C(OC(=O)C(N(C1=O)C)Cc1ccccc1)C(C)C)C)Cc1ccccc1)C(C)C)C
• InChI: InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3
• InChIKey: GYSCAQFHASJXRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,9,15-tribenzyl-4,10,16-trimethyl-6,12,18-tris(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
• IUPAC传统名: beauvericin
• 别名: cyclo(D-α-Hydroxyisovaleryl-L-N-methyl-Phe)3; Beauvericin; Cyclo[(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-phenylalanyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-phenylalanyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-phenylalanyl]; Beauvericin

登记号

• CAS号: 26048-05-5
• MDL号: MFCD00056846
• PubChem SID: 162226911; 24891996
• PubChem CID: 105014

理论计算性质

• Acid pKa: 18.801216
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 7.2708607
• LogD (pH = 7.4): 7.2708607
• Log P: 7.2708607
• 摩尔折射率: 213.4689 cm^3
• 极化性: 84.44803 Å^3
• 极化表面积: 139.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97% (HPLC)

详细说明

Toronto Research Chemicals - B119230

Toxic depsipeptide with antibiotic and insecticidal effects.

参考文献

• Lee, H., et al.: J. Microbiol., Biotechnol., 18, 138 (2008)
• Moretti, A., et al.: Int. J. Food Microbiol., 127, 312 (2008)
• Jestoi, M., et al.: Food Chem., 115, 1120 (2008)
• Santini, A., et al.: Anal. Bioanal. Chem., 395, 1253 (2008)