N-(6-{2-[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl}-2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-3-yl)tetradec-2-enamide

• ChemBase编号: 155836
• 分子式: C37H60N4O16
• 平均质量: 816.8895
• 单一同位素质量: 816.40043186
• SMILES: CCCCCCCCCCC/C=C\C(=O)NC1C(C(C(OC1OC1C(C(C(C(O1)CO)O)O)NC(=O)C)CC(C1C(C(C(O1)n1ccc(=O)[nH]c1=O)O)O)O)O)O
• Canonical SMILES: CCCCCCCCCCC/C=C\C(=O)NC1C(OC(C(C1O)O)CC(C1OC(C(C1O)O)n1ccc(=O)[nH]c1=O)O)OC1OC(CO)C(C(C1NC(=O)C)O)O
• InChI: InChI=1S/C37H60N4O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-23(45)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(2)43)29(49)28(48)22(18-42)55-35)17-20(44)33-31(51)32(52)34(56-33)41-16-15-24(46)40-37(41)53/h13-16,20-22,25-36,42,44,47-52H,3-12,17-18H2,1-2H3,(H,38,43)(H,39,45)(H,40,46,53)
• InChIKey: MMDMXWRRAOLMDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-{2-[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl}-2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-3-yl)tetradec-2-enamide
• IUPAC传统名: N-(6-{2-[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl}-2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-3-yl)tetradec-2-enamide
• 别名: 衣霉素 A2 同系物; Tunicamycin A2 homolog

登记号

• CAS号: 76544-45-1
• PubChem SID: 162249974
• PubChem CID: 71312228

理论计算性质

• Acid pKa: 9.698712
• 质子受体: 16
• 质子供体: 11
• LogD (pH = 5.5): -1.4679118
• LogD (pH = 7.4): -1.4699223
• Log P: -1.4677689
• 摩尔折射率: 195.7104 cm^3
• 极化性: 78.46738 Å^3
• 极化表面积: 306.37 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 26/27/28
• 安全公开号: 22-36/37/39-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H300-H310-H330
• GHS警示性声明: P260-P264-P280-P284-P302 + P350-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2
• 保存温度: -20°C

产品相关信息

• 纯度: ~90% (HPLC)
• Empirical Formula (Hill Notation): C37H60N4O16