(2'R,4'S,7'R,9'R,10'R,11'S)-2'-{[(1,2-13C2)acetyloxy](13C)methyl}-10',11'-dihydroxy-1',5'-bis(13C)methyl(1',2,2',3,3',4',5',6',7',9',10',11'-13C12)-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-4'-yl 3-(13C)methyl(1,2,3,4-13C4)butanoate

• ChemBase编号: 157195
• 分子式: C22H32O8
• 平均质量: 446.32308644
• 单一同位素质量: 446.28352442
• SMILES: [13CH3][13C]1=[13CH][13C@@H]2[13C@]([13CH2][13C@@H]1O[13C](=O)[13CH2][13CH]([13CH3])[13CH3])([13C]1([13C@@H]([13C@H]([13C@H]([13C]31[13CH2]O3)O2)O)O)[13CH3])[13CH2]O[13C](=O)[13CH3]
• Canonical SMILES: [13CH3][13CH]([13CH2][13C](=O)O[13C@H]1[13CH2][13C@@]2([13CH2]O[13C](=O)[13CH3])[13C@@H]([13CH]=[13C]1[13CH3])O[13C@H]1[13C]3([13C]2([13CH3])[13C@H](O)[13C@H]1O)[13CH2]O3)[13CH3]
• InChI: InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3/t14-,15+,17+,18+,19+,20?,21+,22?/m0/s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1,16+1,17+1,18+1,19+1,20+1,21+1,22+1
• InChIKey: PNKLMTPXERFKEN-HWEXPNQMSA-N

名称和登记号

名称

• IUPAC标准名: (2'R,4'S,7'R,9'R,10'R,11'S)-2'-{[(1,2-^1^3C₂)acetyloxy](^1^3C)methyl}-10',11'-dihydroxy-1',5'-bis(^1^3C)methyl(1',2,2',3,3',4',5',6',7',9',10',11'-^1^3C₁₂)-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-4'-yl 3-(^1^3C)methyl(1,2,3,4-^1^3C₄)butanoate
• IUPAC传统名: (2'R,4'S,7'R,9'R,10'R,11'S)-2'-{[(1,2-^1^3C₂)acetyloxy](^1^3C)methyl}-10',11'-dihydroxy-1',5'-bis(^1^3C)methyl(1',2,2',3,3',4',5',6',7',9',10',11'-^1^3C₁₂)-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-4'-yl 3-(^1^3C)methyl(1,2,3,4-^1^3C₄)butanoate
• 别名: HT-2 毒素-13C22 溶液; HT-2 Toxin-13C22 solution

登记号

• EC号: 200-835-2
• PubChem SID: 162251332
• PubChem CID: 71312419

理论计算性质

• Acid pKa: 12.975641
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.57831216
• LogD (pH = 7.4): 0.57831097
• Log P: 0.57831216
• 摩尔折射率: 104.3917 cm^3
• 极化性: 42.37075 Å^3
• 极化表面积: 114.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: 2 °C; 35.6 °F
• 质量偏移: M+22

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1648
• 德国WGK号: 2
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 11-20/21/22-36
• 安全公开号: 16-36/37
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Danger
• GHS危险声明: H225-H302-H312-H319-H332
• GHS警示性声明: P210-P280-P305 + P351 + P338
• RID/ADR: UN 1648 3/PG 2
• 保存温度: -20°C

产品相关信息

• 浓度: 25 μg/mL in acetonitrile
• 级别: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): 13C22H32O8

详细说明

Sigma Aldrich - 33842

General description
Certan Vial