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

• ChemBase编号: 157217
• 分子式: C19H26O8
• 平均质量: 382.40494
• 单一同位素质量: 382.16276779
• SMILES: CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]1([C@@H]([C@H]([C@H]([C@]31CO3)O2)O)OC(=O)C)C)COC(=O)C
• Canonical SMILES: CC(=O)OC[C@]12C[C@H](O)C(=C[C@H]1O[C@H]1[C@]3([C@]2(C)[C@H](OC(=O)C)[C@H]1O)CO3)C
• InChI: InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13+,14+,15+,16+,17+,18+,19-/m0/s1
• InChIKey: TVZHDVCTOCZDNE-WVJYZQHISA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2S,2'R,4'S,7'R,9'R,10'R,11'S)-11'-(acetyloxy)-4',10'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-2'-ylmethyl acetate
• IUPAC传统名: (1'S,2S,2'R,4'S,7'R,9'R,10'R,11'S)-11'-(acetyloxy)-4',10'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-2'-ylmethyl acetate
• 别名: 4β,15-二乙酰氧基-3α,8α-二羟基-12,13-环氧单端孢霉-9-烯; 8-羟基二乙酰氧基草镰刀菌烯醇; 新茄病镰刀菌烯醇; 新茄病镰刀菌烯醇; 4β,15-Diacetoxy-3α,8α-dihydroxy-12,13-epoxytrichothec-9-ene; 8-Hydroxydiacetoxyscirpenol; NEO; Neosolaniol from Fusarium sp.; Neosolaniol

登记号

• CAS号: 36519-25-2
• MDL号: MFCD16661260
• PubChem SID: 162251354
• PubChem CID: 13818797

理论计算性质

• Acid pKa: 13.059188
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8538115
• LogD (pH = 7.4): -0.8538124
• Log P: -0.85381144
• 摩尔折射率: 90.6152 cm^3
• 极化性: 36.895115 Å^3
• 极化表面积: 114.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• RTECS编号: YD0080000
• 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
• 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 1
• 保存温度: -20°C

产品相关信息

• Empirical Formula (Hill Notation): C19H26O8