9H-fluoren-9-ylmethyl N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]carbamate

• ChemBase编号: 169336
• 分子式: C33H47NO4
• 平均质量: 521.73058
• 单一同位素质量: 521.35050899
• SMILES: OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CO)O
• InChI: InChI=1S/C33H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-32(36)31(24-35)34-33(37)38-25-30-28-21-17-15-19-26(28)27-20-16-18-22-29(27)30/h14-23,30-32,35-36H,2-13,24-25H2,1H3,(H,34,37)/b23-14+/t31-,32+/m0/s1
• InChIKey: GCNQQIYQAZKODL-MLXMVAJTSA-N

名称和登记号

名称

• IUPAC标准名: 9H-fluoren-9-ylmethyl N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]carbamate
• IUPAC传统名: 9H-fluoren-9-ylmethyl N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]carbamate
• 别名: (2S,3R,4E)-2-Fluorenylmethoxycarbonylamino-4-octadecen-1,3-diol; N-[(1S,2R,3E)-2-Hydroxy-1-(hydroxymethyl)-3-heptadecen-1-yl]carbamic Acid 9H-Fluoren-9-ylmethyl Ester; Fmoc-erythro-Sphingosine

登记号

• CAS号: 56607-19-3
• PubChem SID: 162263468
• PubChem CID: 71316914

理论计算性质

• Acid pKa: 13.748173
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 8.190608
• LogD (pH = 7.4): 8.190608
• Log P: 8.190608
• 摩尔折射率: 155.9718 cm^3
• 极化性: 62.155617 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Crystalline Solid
• 熔点: 59-60°C

详细说明

Toronto Research Chemicals - F667750

The N-Fmoc protected Sphingosine, a selective inhibitor of protein kinase C activity and phorbol dibutyrate binding in vitro in human platelets; does not inhibit protein kinase A or myosin light chain kinase; inhibits calmodulin-dependent enzymes.