sodium 6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoate

• ChemBase编号: 136775
• 分子式: C34H53NaO8
• 平均质量: 612.76959
• 单一同位素质量: 612.36381294
• SMILES: CC[C@H]([C@@H]1[C@H](C[C@@](O1)(CC)[C@H]1CC[C@@]([C@@H](O1)C)(CC)O)C)C(=O)[C@@H](C)[C@H]([C@H](C)CCc1ccc(c(c1C(=O)[O-])O)C)O.[Na+]
• Canonical SMILES: CC[C@@H](C(=O)[C@H]([C@H]([C@@H](CCc1ccc(c(c1C(=O)[O-])O)C)C)O)C)[C@H]1O[C@](C[C@@H]1C)(CC)[C@H]1CC[C@]([C@@H](O1)C)(O)CC.[Na+]
• InChI: InChI=1S/C34H54O8.Na/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39;/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39);/q;+1/p-1/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+;/m1./s1
• InChIKey: RDHDUYAKDYQPEW-HWLWSTNVSA-M

名称和登记号

名称

• IUPAC标准名: sodium 6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoate
• IUPAC传统名: sodium 6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoate
• 别名: 拉沙里菌素 钠盐; 拉沙里菌素 A 钠盐; 拉沙里菌素 A 钠盐 溶液; Lasalocid sodium salt; Lasalocid A sodium salt; Lasalocid A sodium salt solution

登记号

• CAS号: 25999-20-6
• EC号: 200-835-2; 247-400-3
• MDL号: MFCD00078065
• Beilstein号: 3875309
• PubChem SID: 24860128; 162231044
• PubChem CID: 6426773

理论计算性质

• Acid pKa: 2.6407442
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 4.8895116
• LogD (pH = 7.4): 4.160644
• Log P: 7.665259
• 摩尔折射率: 173.6394 cm^3
• 极化性: 64.00167 Å^3
• 极化表面积: 136.35 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 180 °C (dec.)(lit.)
• 闪点: 42.8 °F; 6 °C

安全信息

• RTECS编号: GP4180000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有毒(Toxic) (T); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1648; 3462
• 德国WGK号: 2; 3
• 联合国危险货物等级: 3; 6.1
• 联合国危险货物包装类别(PG): 2; 3
• 危险公开号: 11-20/21/22-36; 25
• 安全公开号: 16-36/37; 28-45
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Danger
• GHS危险声明: H225-H302-H312-H319-H332
• GHS警示性声明: P210-P280-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 1648 3/PG 2; UN 3462 6.1/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: 97%
• 浓度: 100 ng/μL in acetonitrile
• 级别: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C34H53NaO8

详细说明

Sigma Aldrich - 33339

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC