(2S,3R,4S,5S,6R)-2-{[(2S)-2-[(1R,2R,5S,7R,8S,10R,11R,14S,15R,16R)-8-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 106068
• 分子式: C48H82O19
• 平均质量: 963.15328
• 单一同位素质量: 962.5450304
• SMILES: [C@H]12[C@]([C@]3([C@H]([C@@H](C2)O)[C@H](CC3)[C@@](O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)(CCC=C(C)C)C)C)(C[C@@H]([C@@H]2[C@@]1(CC[C@@H](C2(C)C)O)C)O[C@H]1[C@H](O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)[C@H]([C@@H]([C@H](O1)CO)O)O)C
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-42-38(61)35(58)32(55)26(19-50)64-42)22-11-15-46(6)30(22)23(52)16-28-45(5)14-12-29(53)44(3,4)40(45)24(17-47(28,46)7)62-43-39(36(59)33(56)27(20-51)65-43)66-41-37(60)34(57)31(54)25(18-49)63-41/h10,22-43,49-61H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-,43+,45+,46+,47+,48-/m0/s1
• InChIKey: FBFMBWCLBGQEBU-RXMALORBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5S,6R)-2-{[(2S)-2-[(1R,2R,5S,7R,8S,10R,11R,14S,15R,16R)-8-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: (2S,3R,4S,5S,6R)-2-{[(2S)-2-[(1R,2R,5S,7R,8S,10R,11R,14S,15R,16R)-8-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• 别名: GINSENOSIDE RD

登记号

• CAS号: 52705-93-87
• PubChem SID: 162087293
• PubChem CID: 24721561

理论计算性质

• Acid pKa: 11.84721
• 质子受体: 19
• 质子供体: 13
• LogD (pH = 5.5): -1.0893341
• LogD (pH = 7.4): -1.0893494
• Log P: -1.0893339
• 摩尔折射率: 236.0683 cm^3
• 极化性: 96.32526 Å^3
• 极化表面积: 318.37 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: Room Temperature (15-30°C)

产品相关信息

• 纯度: ~95%

详细说明

MP Biomedicals - 02198890

From Ginseng root
Reference Grade
Purity: ~ 95%

参考文献

• Shibata, S, et al., Chem. Pharmacol. Bull. , 14 : 595, (1966).