(3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,3'S,4'R,5R,7'S,8'R,9'S,12'S,13'S,15'R,16'R,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]-3',15'-dioloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 134134
• 分子式: C56H92O29
• 平均质量: 1229.31228
• 单一同位素质量: 1228.57242692
• SMILES: C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@H]([C@@H]2[C@@]3(CC[C@H]3[C@H]2CC[C@@H]2[C@@]3(C[C@H]([C@@H](C2)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]2[C@@H]([C@H](C([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4[C@H](O)[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)C([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)OC1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O
• InChI: InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35+,36?,37+,38+,39-,40-,41-,42-,43-,44+,45-,46+,47+,48-,49+,50-,51?,52+,53+,54-,55+,56-/m1/s1
• InChIKey: UVYVLBIGDKGWPX-NRBOHQONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,3'S,4'R,5R,7'S,8'R,9'S,12'S,13'S,15'R,16'R,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane]-3',15'-dioloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: (3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,3'S,4'R,5R,7'S,8'R,9'S,12'S,13'S,15'R,16'R,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane]-3',15'-dioloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• 别名: Digitin; Digitonin

登记号

• CAS号: 11024-24-1
• EC号: 234-255-6
• MDL号: MFCD00077729
• Beilstein号: 78654
• PubChem SID: 24893949; 162228411; 24893429
• PubChem CID: 16219213

理论计算性质

• Acid pKa: 11.676212
• 质子受体: 29
• 质子供体: 17
• LogD (pH = 5.5): -4.962812
• LogD (pH = 7.4): -4.962835
• Log P: -4.962812
• 摩尔折射率: 278.1659 cm^3
• 极化性: 115.55539 Å^3
• 极化表面积: 454.67 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: ~5 % (w/v) (solubilized by heating to 95 °C - 98 °C and then cooling to room temp.)
• 熔点: 230-240 °C (dec.)(lit.)
• 比旋光度: [α]20/D -54°, c = 2.8 in methanol(lit.)
• 临界胶束浓度: <0.5 mM(20-25°C)
• 胶束聚集数: 60

安全信息

• RTECS编号: IH2050050
• 欧盟危险性物质标志: 有毒(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): 3
• 危险公开号: 23/24/25
• 安全公开号: 22-28-36/37-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H311-H330
• GHS警示性声明: P260-P280-P284-P310
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3462 6.1/PG 3

产品相关信息

• 纯度: ~50% (TLC)
• 简要说明: non-ionic
• Mol. Weight: micellar avg mol wt 70,000

详细说明

Sigma Aldrich - D141

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Application
Mild nonionic detergent used to solubilize receptors and permeabilize cellular and nuclear membranes.
Quality
Preparation is free of water-insoluble constituents.