methyl (3S,4R,5S,6R)-4-(benzyloxy)-2-chloro-5-acetamido-3-(phenylsulfanyl)-6-[(1S,2S)-1,2,3-tris(benzyloxy)propyl]oxane-2-carboxylate

• ChemBase编号: 173219
• 分子式: C46H48ClNO8S
• 平均质量: 810.39322
• 单一同位素质量: 809.27891618
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](C(O1)(Cl)C(=O)OC)Sc1ccccc1)OCc1ccccc1)NC(=O)C)[C@@H]([C@H](COCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: COC(=O)C1(Cl)O[C@@H]([C@@H]([C@@H](OCc2ccccc2)COCc2ccccc2)OCc2ccccc2)[C@@H]([C@@H]([C@@H]1Sc1ccccc1)OCc1ccccc1)NC(=O)C
• InChI: InChI=1S/C46H48ClNO8S/c1-33(49)48-40-42(56-46(47,45(50)51-2)44(57-38-26-16-7-17-27-38)43(40)55-31-37-24-14-6-15-25-37)41(54-30-36-22-12-5-13-23-36)39(53-29-35-20-10-4-11-21-35)32-52-28-34-18-8-3-9-19-34/h3-27,39-44H,28-32H2,1-2H3,(H,48,49)/t39-,40-,41+,42+,43+,44-,46?/m0/s1
• InChIKey: KCDZRKSFBWKDOY-YZUHWFGOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3S,4R,5S,6R)-4-(benzyloxy)-2-chloro-5-acetamido-3-(phenylsulfanyl)-6-[(1S,2S)-1,2,3-tris(benzyloxy)propyl]oxane-2-carboxylate
• IUPAC传统名: methyl (3S,4R,5S,6R)-4-(benzyloxy)-2-chloro-5-acetamido-3-(phenylsulfanyl)-6-[(1S,2S)-1,2,3-tris(benzyloxy)propyl]oxane-2-carboxylate
• 别名: 5-(Acetylamino)-2-chloro-2,5-dideoxy-3-S-phenyl-4,7,8,9-tetrakis-O-(phenylmethyl)-3-thio-D-erythro-L-gluco-2-nonulopyranosonic Acid Methyl Ester; Methyl 5-acetamido-4,7,8,9-tetra-O-benzyl-2-chloro-2,3,5-trideoxy-3-phenylthio-D-erytho-L-gluco-2-nonulopyranosonate

登记号

• CAS号: 120308-52-3
• PubChem SID: 164229129
• PubChem CID: 71750167

理论计算性质

• Acid pKa: 12.800731
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 9.170826
• LogD (pH = 7.4): 9.170825
• Log P: 9.170826
• 摩尔折射率: 221.6334 cm^3
• 极化性: 87.73896 Å^3
• 极化表面积: 101.55 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - M275285

A sialic acid derivative.