decyl (2S,3R,4S)-4-[(2S,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate

• ChemBase编号: 156851
• 分子式: C46H82O11
• 平均质量: 811.13668
• 单一同位素质量: 810.58571344
• SMILES: CCCCCCCCCCOC(=O)[C@@H](C)[C@@H]([C@H](C)[C@@H]1[C@@H]([C@H](CC2(O1)CC[C@@](O2)(C)[C@H]1CC[C@@](O1)(CC)[C@H]1[C@H](C[C@@H](O1)[C@@H]1[C@H](C[C@H]([C@@](O1)(CO)O)C)C)C)O)C)OC
• Canonical SMILES: CCCCCCCCCCOC(=O)[C@H]([C@@H]([C@@H]([C@H]1OC2(CC[C@@](O2)(C)[C@H]2CC[C@@](O2)(CC)[C@@H]2O[C@H](C[C@@H]2C)[C@H]2O[C@@](O)(CO)[C@@H](C[C@@H]2C)C)C[C@@H]([C@H]1C)O)C)OC)C
• InChI: InChI=1S/C46H82O11/c1-11-13-14-15-16-17-18-19-24-52-42(49)34(8)39(51-10)33(7)40-32(6)35(48)27-45(55-40)23-22-43(9,57-45)37-20-21-44(12-2,54-37)41-30(4)26-36(53-41)38-29(3)25-31(5)46(50,28-47)56-38/h29-41,47-48,50H,11-28H2,1-10H3/t29-,30-,31+,32+,33-,34-,35-,36+,37+,38-,39+,40-,41+,43-,44-,45?,46-/m0/s1
• InChIKey: JNPTWXLIOHMQFI-YXGKGMKQSA-N

名称和登记号

名称

• IUPAC标准名: decyl (2S,3R,4S)-4-[(2S,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate
• IUPAC传统名: decyl (2S,3R,4S)-4-[(2S,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoate
• 别名: 金叶树苷癸酯; Monensin decyl ester

登记号

• CAS号: 164066-23-3
• EC号: 203-726-8
• MDL号: MFCD00270154
• PubChem SID: 162250988
• PubChem CID: 71312360

理论计算性质

• Acid pKa: 11.107248
• 质子受体: 10
• 质子供体: 3
• LogD (pH = 5.5): 8.953471
• LogD (pH = 7.4): 8.953387
• Log P: 8.953472
• 摩尔折射率: 218.6285 cm^3
• 极化性: 88.61666 Å^3
• 极化表面积: 142.37 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false

分子性质

理化性质

• 闪点: 1.4 °F; -17 °C
• 密度: 0.900 g/mL at 20 °C(lit.)

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1993
• 德国WGK号: 1
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 11-19-36/37
• 安全公开号: 16-29-33
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Danger
• GHS危险声明: H225-H319-H335
• GHS警示性声明: P210-P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2
• 欧盟补充危害声明: May form explosive peroxides.

产品相关信息

• 浓度: in THF (50 mg in 0.5 mL)
• 级别: Selectophore™
• Empirical Formula (Hill Notation): C46H82O11

详细说明

Sigma Aldrich - 69895

General description
请访问我们的 传感器应用页面 以了解更多信息。
法律信息
Selectophore 商标 Sigma-Aldrich GmbH