dipotassium (3R,4R,5R,6R)-2-{[(1R,4R,5R,7R,9R,10S,13R,15S)-5-carboxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-yl]oxy}-6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-5-(sulfonatooxy)oxan-4-yl sulfate

• ChemBase编号: 130936
• 分子式: C30H44K2O16S2
• 平均质量: 802.98736
• 单一同位素质量: 802.13449069
• SMILES: CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](OC1O[C@@H]1C[C@H]([C@H]2CC[C@@]34C[C@H](CC[C@H]3[C@@]2(C1)C)C(=C)[C@@H]4O)C(=O)O)CO)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+]
• Canonical SMILES: OC[C@H]1OC(O[C@@H]2C[C@@H](C(=O)O)[C@@H]3[C@](C2)(C)[C@@H]2CC[C@H]4C[C@@]2(CC3)[C@@H](O)C4=C)[C@@H]([C@H]([C@@H]1OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC(=O)CC(C)C.[K+].[K+]
• InChI: InChI=1S/C30H46O16S2.2K/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17;;/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2/t16-,17-,18-,19-,20-,21+,23-,24+,25-,26+,28?,29-,30-;;/m1../s1
• InChIKey: IUCNQFHEWLYECJ-TUJNHLRFSA-L

名称和登记号

名称

• IUPAC标准名: dipotassium (3R,4R,5R,6R)-2-{[(1R,4R,5R,7R,9R,10S,13R,15S)-5-carboxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecan-7-yl]oxy}-6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-5-(sulfonatooxy)oxan-4-yl sulfate
• IUPAC传统名: dipotassium (3R,4R,5R,6R)-2-{[(1R,4R,5R,7R,9R,10S,13R,15S)-5-carboxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecan-7-yl]oxy}-6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-5-(sulfonatooxy)oxan-4-yl sulfate
• 别名: Atractyloside potassium salt

登记号

• CAS号: 102130-43-8
• MDL号: MFCD00078810
• PubChem SID: 162225214; 24891150
• PubChem CID: 16218958

理论计算性质

• Acid pKa: -2.2891104
• 质子受体: 13
• 质子供体: 3
• LogD (pH = 5.5): -4.325271
• LogD (pH = 7.4): -5.9470906
• Log P: -1.6925069
• 摩尔折射率: 158.9751 cm^3
• 极化性: 66.91356 Å^3
• 极化表面积: 255.38 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: soluble20 mg/mL

安全信息

• 欧盟危险性物质标志: 有毒(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): 2
• 危险公开号: 23/24/25
• 安全公开号: 36/37-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H311-H331
• GHS警示性声明: P261-P280-P301 + P310-P311
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

产品相关信息

• 纯度: ≥98% (TLC)

详细说明

Sigma Aldrich - A6882

Biochem/physiol Actions
An extremely toxic glycoside isolated from thistles. Inhibits oxidative phosphorylation by blocking the transfer of adenosine nucleotides through the mitochondrial membrane.