(1R,2R,5S,7R,10R,11R,14S,15R,16R)-14-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,16-diol

• ChemBase编号: 129150
• 分子式: C30H52O3
• 平均质量: 460.73208
• 单一同位素质量: 460.39164552
• SMILES: CC(=CCCC(C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]1[C@]2(CC[C@@H]2[C@@]1(CC[C@@H](C2(C)C)O)C)C)O)C)O)C
• Canonical SMILES: CC(=CCCC([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C
• InChI: InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30-/m0/s1
• InChIKey: PYXFVCFISTUSOO-HKUCOEKDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,5S,7R,10R,11R,14S,15R,16R)-14-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,16-diol
• IUPAC传统名: protopanaxadiol
• 别名: Dammar-24-ene-3β,12β,20-triol; Protopanaxadiol; Protopanaxadiol

登记号

• CAS号: 7755-01-3
• MDL号: MFCD12032048
• PubChem SID: 162223447
• PubChem CID: 11213350
• 维基百科标题: Protopanaxadiol

理论计算性质

• Acid pKa: 14.5303955
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 5.5319376
• LogD (pH = 7.4): 5.5319376
• Log P: 5.5319376
• 摩尔折射率: 137.2359 cm^3
• 极化性: 54.697117 Å^3
• 极化表面积: 60.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: methanol: soluble5 mg/mL, clear, colorless
• 外观: white powder

安全信息

• 德国WGK号: 3
• 保存温度: 2-8°C

产品相关信息

• Empirical Formula (Hill Notation): C30H52O3

详细说明

Sigma Aldrich - P0031

General description
A ginsenoside metabolite that has been linked to endothelial cell function via the glucocortoid receptor (GR) and the oestrogen receptor (ER).1