methyl (2S,4S,6R)-2-{[(2R,3S,4S,5R,6S)-2-[(benzyloxy)methyl]-6-{[(2R,3S,4R,5R,6R)-2-[(benzyloxy)methyl]-5-acetamido-6-methoxy-4-{[(2S,3S,4R,5R,6S)-3,4,5-tris(benzyloxy)-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

• ChemBase编号: 176294
• 分子式: C68H86N2O23
• 平均质量: 1299.41004
• 单一同位素质量: 1298.56213702
• SMILES: [C@@H]1(C([C@@H](C[C@](O1)(O[C@H]1[C@H]([C@@H](O[C@H]([C@H]1O)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1COCc1ccccc1)OC)NC(=O)C)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)COCc1ccccc1)O)C(=O)OC)O)NC(=O)C)[C@@H]([C@@H](CO)O)O
• Canonical SMILES: CO[C@@H]1O[C@@H](COCc2ccccc2)[C@H]([C@@H]([C@@H]1NC(=O)C)O[C@@H]1O[C@@H](C)[C@H]([C@@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)O[C@@H]1O[C@@H](COCc2ccccc2)[C@@H]([C@@H]([C@@H]1O)O[C@@]1(C[C@@H](O)C([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)C(=O)OC)O
• InChI: InChI=1S/C68H86N2O23/c1-40-57(84-35-45-25-15-8-16-26-45)62(85-36-46-27-17-9-18-28-46)63(86-37-47-29-19-10-20-30-47)66(87-40)91-60-53(70-42(3)73)64(80-4)89-51(39-83-34-44-23-13-7-14-24-44)58(60)90-65-56(78)61(55(77)50(88-65)38-82-33-43-21-11-6-12-22-43)93-68(67(79)81-5)31-48(74)52(69-41(2)72)59(92-68)54(76)49(75)32-71/h6-30,40,48-66,71,74-78H,31-39H2,1-5H3,(H,69,72)(H,70,73)/t40-,48-,49+,50+,51+,52?,53+,54+,55-,56+,57+,58+,59+,60+,61-,62+,63-,64+,65-,66-,68-/m0/s1
• InChIKey: JATSEFULCYPHEQ-MRPBYOTCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,6R)-2-{[(2R,3S,4S,5R,6S)-2-[(benzyloxy)methyl]-6-{[(2R,3S,4R,5R,6R)-2-[(benzyloxy)methyl]-5-acetamido-6-methoxy-4-{[(2S,3S,4R,5R,6S)-3,4,5-tris(benzyloxy)-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
• IUPAC传统名: methyl (2S,4S,6R)-2-{[(2R,3S,4S,5R,6S)-2-[(benzyloxy)methyl]-6-{[(2R,3S,4R,5R,6R)-2-[(benzyloxy)methyl]-5-acetamido-6-methoxy-4-{[(2S,3S,4R,5R,6S)-3,4,5-tris(benzyloxy)-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
• 别名: Methyl 4-[O-(N-Acetyl-1-methyl-α-neuraminosyl)-3-O-[6-O-(phenylmethyl)-β-D-galactopyranosyl]-3-O-[6-deoxy-2,3,4-tris-O-(phenylmethyl)-α-L-galactopyranosyl-]-2-(acetylamino)-2-deoxy-6-O-(phenylmethyl)-β-D-glucopyranoside; Penta-O-benzyl Sialyl Lewis X Methyl Glycoside Methyl Ester

登记号

• PubChem SID: 164232204
• PubChem CID: 71751499

理论计算性质

• Acid pKa: 11.826584
• 质子受体: 22
• 质子供体: 8
• LogD (pH = 5.5): 4.509449
• LogD (pH = 7.4): 4.5094337
• Log P: 4.509449
• 摩尔折射率: 326.9182 cm^3
• 极化性: 131.88075 Å^3
• 极化表面积: 325.87 Å^2
• 可自由旋转的化学键: 31
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow Oil

安全信息

• 保存条件: Room Temp

详细说明

Toronto Research Chemicals - P237800

Sialyl Lewis X (S410000) derivative, an antigen which binds to endothelial adhesion molecule, E-selectin.