15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid sodium

• ChemBase编号: 131382
• 分子式: C30H46NaO16S2
• 平均质量: 749.79641
• 单一同位素质量: 749.21249667
• SMILES: CC(C)CC(=O)OC1C(C(C(OC1OC1CC(C2CCC34CC(CCC3C2(C1)C)C(=C)C4O)C(=O)O)CO)OS(=O)(=O)O)OS(=O)(=O)O.[Na]
• Canonical SMILES: OCC1OC(OC2CC(C(=O)O)C3C(C2)(C)C2CCC4CC2(CC3)C(O)C4=C)C(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OC(=O)CC(C)C.[Na]
• InChI: InChI=1S/C30H46O16S2.Na/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)
• InChIKey: MWTGRZFZHYKRDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-5-carboxylic acid sodium
• IUPAC传统名: 15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-5-carboxylic acid sodium
• 别名: Atractyloside sodium salt

登记号

• CAS号: 100938-11-2
• MDL号: MFCD00171231
• PubChem SID: 162225660
• PubChem CID: 71308433

理论计算性质

• Acid pKa: -2.2891104
• 质子受体: 13
• 质子供体: 5
• LogD (pH = 5.5): -4.325271
• LogD (pH = 7.4): -5.9470906
• Log P: -1.6925069
• 摩尔折射率: 161.2185 cm^3
• 极化性: 67.14618 Å^3
• 极化表面积: 249.72 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

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: 36/37/39-45
• 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

详细说明

Sigma Aldrich - A8521

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