(2R,3R,4R,5R,6S)-2-{[(2R,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(7S,10R,14S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

• ChemBase编号: 156323
• 分子式: C45H73NO14
• 平均质量: 852.05942
• 单一同位素质量: 851.50310602
• 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]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@@]2(C3CC[C@]4(C(C3CC=C2C1)CC1C4C(C2N1CC(CC2)C)C)C)C)CO)C)O)O)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CCC4C3CC[C@]3(C4CC4C3C(C)C3N4CC(CC3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O
• InChI: InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-42-38(54)36(52)39(30(18-47)58-42)59-43-40(35(51)33(49)22(4)56-43)60-41-37(53)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3/t19?,20?,21-,22-,24-,25?,26?,27?,28?,29?,30+,31?,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-/m0/s1
• InChIKey: PDVHHANEJCMMRM-CXRPJEJSSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R,5R,6S)-2-{[(2R,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(7S,10R,14S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^2,^1^1.0^5,^1^0.0^1^5,^2^3.0^1^7,^2^2]tetracos-4-en-7-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
• IUPAC传统名: (2R,3R,4R,5R,6S)-2-{[(2R,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(7S,10R,14S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^2,^1^1.0^5,^1^0.0^1^5,^2^3.0^1^7,^2^2]tetracos-4-en-7-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
• 别名: α-Chaconine

登记号

• CAS号: 20562-03-2
• MDL号: MFCD00017576
• Beilstein号: 77396
• PubChem SID: 162250461; 24853446
• PubChem CID: 16211605

理论计算性质

• Acid pKa: 11.783853
• 质子受体: 15
• 质子供体: 8
• LogD (pH = 5.5): -1.8373936
• LogD (pH = 7.4): -1.8256749
• Log P: 0.60955405
• 摩尔折射率: 215.0099 cm^3
• 极化性: 87.61346 Å^3
• 极化表面积: 220.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: pyridine: soluble10 mg/mL, clear, very faintly yellow
• 熔点: 228-236 °C

安全信息

• RTECS编号: FL6700000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 63
• 安全公开号: 22-36/37
• GHS危险品标识: GHS08
• GHS警示词: Warning
• GHS危险声明: H361
• GHS警示性声明: P281
• 个人保护装置: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98.0% (HPLC)
• 生物来源: from potato sprouts
• Empirical Formula (Hill Notation): C45H73NO14

详细说明

Sigma Aldrich - 22455

Other Notes
Stimulates hepatic ornithine decarboxylase activity in rats1