2-[34-(butan-2-yl)-13-(3,4-dihydroxybutan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid

• ChemBase编号: 132326
• 分子式: C39H53N9O15S
• 平均质量: 919.95442
• 单一同位素质量: 919.33818304
• SMILES: CCC(C)C1C(=O)NCC(=O)NC2CS(=O)c3c(c4ccc(cc4[nH]3)O)CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C1CC(CN1C(=O)C(NC2=O)CC(=O)O)O)C(C)C(CO)O
• Canonical SMILES: OCC(C(C1NC(=O)C2CC(CN2C(=O)C(CC(=O)O)NC(=O)C2CS(=O)c3c(CC(NC1=O)C(=O)NCC(=O)NC(C(CC)C)C(=O)NCC(=O)N2)c1ccc(cc1[nH]3)O)O)C)O
• InChI: InChI=1S/C39H53N9O15S/c1-4-16(2)31-36(60)41-11-28(53)42-25-15-64(63)38-21(20-6-5-18(50)7-22(20)45-38)9-23(33(57)40-12-29(54)46-31)43-37(61)32(17(3)27(52)14-49)47-35(59)26-8-19(51)13-48(26)39(62)24(10-30(55)56)44-34(25)58/h5-7,16-17,19,23-27,31-32,45,49-52H,4,8-15H2,1-3H3,(H,40,57)(H,41,60)(H,42,53)(H,43,61)(H,44,58)(H,46,54)(H,47,59)(H,55,56)
• InChIKey: IEQCUEXVAPAFMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[34-(butan-2-yl)-13-(3,4-dihydroxybutan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ^4-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.0^6,^1^0.0^1^8,^2^6.0^1^9,^2^4]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid
• IUPAC传统名: β-amanitin
• 别名: β-Amanitin from Amanita phalloides

登记号

• CAS号: 21150-22-1
• EC号: 244-244-8
• MDL号: MFCD00151212
• PubChem SID: 24890528; 162226603
• PubChem CID: 2276

理论计算性质

• Acid pKa: 3.646986
• 质子受体: 15
• 质子供体: 13
• LogD (pH = 5.5): -8.704401
• LogD (pH = 7.4): -10.184677
• Log P: -6.854337
• 摩尔折射率: 219.4847 cm^3
• 极化性: 87.1496 Å^3
• 极化表面积: 375.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

安全信息

• RTECS编号: NJ8324000
• 欧盟危险性物质标志: 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 3462
• 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: 7-28-36/37/39-45
• 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
• RID/ADR: UN 3462 6.1/PG 1
• 保存温度: -20°C

产品相关信息

• 纯度: ~90% (HPLC)

详细说明

Sigma Aldrich - A1304

Biochem/physiol Actions
Toxic constituent of the mushroom, Amanita phalloides, inhibits eukaryotic RNA polymerase II and III, but not RNA polymerase I or bacterial RNA polymerase. Inhibits mammalian protein synthesis.