[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(3R,4S,5S,6S)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-bromooxan-3-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase编号: 202600
• 分子式: C26H35BrO17
• 平均质量: 699.4499
• 单一同位素质量: 698.10576166
• SMILES: [C@H]1([C@H]([C@H]([C@@H](OC1Br)COC(=O)C)OC(=O)C)OC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1OC(Br)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C26H35BrO17/c1-10(28)35-8-17-19(37-12(3)30)21(39-14(5)32)23(25(27)42-17)44-26-24(41-16(7)34)22(40-15(6)33)20(38-13(4)31)18(43-26)9-36-11(2)29/h17-26H,8-9H2,1-7H3/t17-,18+,19-,20+,21-,22-,23+,24+,25?,26-/m0/s1
• InChIKey: DNCXZNISOVOMCH-IMOPTVGESA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(3R,4S,5S,6S)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-bromooxan-3-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(3R,4S,5S,6S)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-bromooxan-3-yl]oxy}oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164258510
• PubChem CID: 16400250

理论计算性质

• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): -1.0972382
• LogD (pH = 7.4): -1.0972382
• Log P: -1.0972382
• 摩尔折射率: 138.7514 cm^3
• 极化性: 58.196526 Å^3
• 极化表面积: 211.79 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds