(1'S,2S,2'R,3'S,7'R,9'R,10'R,11'S)-3',10'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-11'-yl acetate

• ChemBase编号: 156385
• 分子式: C17H22O8
• 平均质量: 354.35178
• 单一同位素质量: 354.13146766
• SMILES: CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]1([C@@H]([C@H]([C@H]([C@]31CO3)O2)O)OC(=O)C)C)CO
• Canonical SMILES: OC[C@@]12[C@@H](C=C(C(=O)[C@H]1O)C)O[C@H]1[C@@]3([C@]2(C)[C@H](OC(=O)C)[C@H]1O)OC3
• InChI: InChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3/t9-,11-,12-,13-,14-,15-,16-,17+/m1/s1
• InChIKey: XGCUCFKWVIWWNW-CAYGJDLQSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2S,2'R,3'S,7'R,9'R,10'R,11'S)-3',10'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-11'-yl acetate
• IUPAC传统名: (1'S,2S,2'R,3'S,7'R,9'R,10'R,11'S)-3',10'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-11'-yl acetate
• 别名: 镰刀菌烯酮-X; 镰刀菌烯酮-X 溶液; 3α,7α,15-Trihydroxy-4β-acetoxy-12,13-epoxytrichothec-9-en-8-one; Fusarenon X; FusX; Fusarenon X solution

登记号

• CAS号: 23255-69-8
• EC号: 200-835-2
• MDL号: MFCD00078778
• PubChem SID: 162250523; 24860924
• PubChem CID: 304599

理论计算性质

• Acid pKa: 12.491937
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.4465677
• LogD (pH = 7.4): -1.4465711
• Log P: -1.4465677
• 摩尔折射率: 81.9796 cm^3
• 极化性: 33.186726 Å^3
• 极化表面积: 125.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: 2 °C; 35.6 °F

安全信息

• RTECS编号: YD0160000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 剧毒(Highly toxic) (T+); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1648; 2811
• 德国WGK号: 2; 3
• 联合国危险货物等级: 3; 6.1
• 联合国危险货物包装类别(PG): 1; 2
• 危险公开号: 11-20/21/22-36; 28-36/37/38
• 安全公开号: 16-36/37; 22-36/37/39-45
• GHS危险品标识: GHS02; GHS06; GHS07
• GHS警示词: Danger
• GHS危险声明: H225-H302-H312-H319-H332; H300-H315-H319-H335
• GHS警示性声明: P210-P280-P305 + P351 + P338; P261-P264-P301 + P310-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1648 3/PG 2; UN 2811 6.1/PG 1
• 保存温度: -20°C; 2-8°C

产品相关信息

• 浓度: 100 μg/mL in acetonitrile
• 级别: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C17H22O8

详细说明

Sigma Aldrich - 34130

General description
Certan Vial