[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-[(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)oxy]-3-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase编号: 184632
• 分子式: C37H42O20
• 平均质量: 806.71738
• 单一同位素质量: 806.22694374
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)C)O[C@H]1[C@@H]([C@H]([C@H](O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)[C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](OC2=C(C)C(=O)c3c(C2=O)cccc3)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C37H42O20/c1-15-27(45)23-11-9-10-12-24(23)28(46)29(15)56-36-35(53-22(8)44)33(51-20(6)42)31(26(55-36)14-48-17(3)39)57-37-34(52-21(7)43)32(50-19(5)41)30(49-18(4)40)25(54-37)13-47-16(2)38/h9-12,25-26,30-37H,13-14H2,1-8H3/t25-,26-,30-,31-,32+,33+,34-,35-,36+,37-/m1/s1
• InChIKey: DZWQPAFWILBODA-XYKCXXCOSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-[(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)oxy]-3-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-[(3-methyl-1,4-dioxonaphthalen-2-yl)oxy]-3-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164240542
• PubChem CID: 16396037

理论计算性质

• 质子受体: 13
• 质子供体: 0
• LogD (pH = 5.5): 0.38711822
• LogD (pH = 7.4): 0.38711822
• Log P: 0.38711822
• 摩尔折射率: 181.3948 cm^3
• 极化性: 73.81005 Å^3
• 极化表面积: 255.16 Å^2
• 可自由旋转的化学键: 20
• 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