methyl (2R,3R,4S)-3-(acetyloxy)-4-acetamido-2-[(2S)-1,2,3-tris(acetyloxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylate

• ChemBase编号: 174257
• 分子式: C20H27NO12
• 平均质量: 473.42788
• 单一同位素质量: 473.15332531
• SMILES: [C@@H]1([C@@H]([C@@H](C=C(O1)C(=O)OC)NC(=O)C)OC(=O)C)C([C@H](COC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: COC(=O)C1=C[C@@H](NC(=O)C)[C@H]([C@@H](O1)C([C@@H](OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C20H27NO12/c1-9(22)21-14-7-15(20(27)28-6)33-19(17(14)31-12(4)25)18(32-13(5)26)16(30-11(3)24)8-29-10(2)23/h7,14,16-19H,8H2,1-6H3,(H,21,22)/t14-,16-,17+,18?,19+/m0/s1
• InChIKey: ARNMGCUXSSBBFL-KEVQOFRZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,3R,4S)-3-(acetyloxy)-4-acetamido-2-[(2S)-1,2,3-tris(acetyloxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylate
• IUPAC传统名: methyl (4S,5R,6R)-5-(acetyloxy)-4-acetamido-6-[(2S)-1,2,3-tris(acetyloxy)propyl]-5,6-dihydro-4H-pyran-2-carboxylate
• 别名: 4-(Acetylamino)-2,6-anhydro-3,4-dideoxy-D-glycero-D-galacto-non-2-enonic Acid Methyl Ester 5,7,8,9-Tetraacetate; Methyl 5,7,8,9-Tetra-O-acetyl-4-acylamino-2,6-anhydro-3,4-dideoxy-D-glycero-D-galacto-2-enonate

登记号

• CAS号: 173467-18-0
• PubChem SID: 164230167
• PubChem CID: 71750559

理论计算性质

• Acid pKa: 12.9746685
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5444235
• LogD (pH = 7.4): -1.5444239
• Log P: -1.544423
• 摩尔折射率: 105.4858 cm^3
• 极化性: 42.74308 Å^3
• 极化表面积: 169.83 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Oil