2,5-dioxopyrrolidin-1-yl 6-(2-{[(1S,2S,5S,7R,10R,11S,14R,15S,16R)-11,16-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxy}acetamido)hexanoate

• ChemBase编号: 153717
• 分子式: C35H50N2O10
• 平均质量: 658.7789
• 单一同位素质量: 658.34654581
• SMILES: C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2C[C@H]([C@]2([C@@]1(CC[C@@H]2C1=CC(=O)OC1)O)C)O)OCC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C(CO[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C)NCCCCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C35H50N2O10/c1-33-13-11-23(45-20-28(39)36-15-5-3-4-6-31(42)47-37-29(40)9-10-30(37)41)17-22(33)7-8-25-26(33)18-27(38)34(2)24(12-14-35(25,34)44)21-16-32(43)46-19-21/h16,22-27,38,44H,3-15,17-20H2,1-2H3,(H,36,39)/t22-,23+,24-,25-,26+,27-,33+,34+,35+/m1/s1
• InChIKey: KHNDABJZSPPYLE-FUGFVFQCSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxopyrrolidin-1-yl 6-(2-{[(1S,2S,5S,7R,10R,11S,14R,15S,16R)-11,16-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]oxy}acetamido)hexanoate
• IUPAC传统名: 2,5-dioxopyrrolidin-1-yl 6-(2-{[(1S,2S,5S,7R,10R,11S,14R,15S,16R)-11,16-dihydroxy-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]oxy}acetamido)hexanoate
• 别名: ε-(Digoxigenin-3-0-acetamido)caproic acid N-hydroxysuccinimide ester; DIG NHS; Digoxigenin NHS-ester

登记号

• CAS号: 129273-26-3
• MDL号: MFCD02093394
• PubChem SID: 162247856; 24879762
• PubChem CID: 16217173

理论计算性质

• Acid pKa: 7.1511164
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 1.6271869
• LogD (pH = 7.4): 1.1945884
• Log P: 1.6367668
• 摩尔折射率: 168.0056 cm^3
• 极化性: 66.678024 Å^3
• 极化表面积: 168.77 Å^2
• 可自由旋转的化学键: 12
• 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): 1
• 危险公开号: 26/27/28-33
• 安全公开号: 28-36/37-45
• GHS危险品标识: GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H300-H310-H330-H373
• GHS警示性声明: P260-P264-P280-P284-P301 + P310-P302 + P350
• 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 1
• 保存温度: -20°C

产品相关信息

• 纯度: ≥80% (HPLC)
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C35H50N2O10

详细说明

Sigma Aldrich - 55865

Application
The activated ester reacts with amino groups under mild conditions, attaching the digoxigenin moiety to proteins or 5’-amino substituted oligonucleotides1,2,3