(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(1R,2R,5S,7R,8S,10R,11R,14S,15R,16R)-5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

• ChemBase编号: 132745
• 分子式: C48H82O18
• 平均质量: 947.15388
• 单一同位素质量: 946.55011578
• SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]1C[C@@]2([C@H](C[C@H]([C@H]3[C@]2(CC[C@@H]3[C@](C)(CCC=C(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C)O)[C@@]2([C@@H]1C([C@H](CC2)O)(C)C)C)C)CO)O)O)O)O)O
• 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](C)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/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: PWAOOJDMFUQOKB-WCZZMFLVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(1R,2R,5S,7R,8S,10R,11R,14S,15R,16R)-5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
• IUPAC传统名: ginsenoside RE
• 别名: Ginsenoside-Re from Panax ginseng (Korean ginseng) root

登记号

• CAS号: 51542-56-4
• MDL号: MFCD00133369
• PubChem SID: 162227022
• PubChem CID: 441921

理论计算性质

• Acid pKa: 11.852327
• 质子受体: 18
• 质子供体: 12
• LogD (pH = 5.5): -0.042424154
• LogD (pH = 7.4): -0.042439274
• Log P: -0.042423964
• 摩尔折射率: 234.5246 cm^3
• 极化性: 95.65536 Å^3
• 极化表面积: 298.14 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: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H332
• GHS警示性声明: P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

详细说明

Sigma Aldrich - G1027

Biochem/physiol Actions
Triterpene saponin found in ginseng.