[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]oxy}oxan-3-yl]oxy}oxan-3-yl]oxy}-3-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase编号: 174502
• 分子式: C72H90O44
• 平均质量: 1659.4586
• 单一同位素质量: 1658.48049616
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)Oc1ccc2c(c1)oc(=O)cc2C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=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]1O[C@@H](O[C@@H]2[C@H](COC(=O)C)O[C@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)Oc2ccc3c(c2)oc(=O)cc3C)[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)O[C@@H]1O[C@@H](COC(=O)C)[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)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C72H90O44/c1-27-20-52(89)107-46-21-44(18-19-45(27)46)106-68-63(101-39(13)84)59(97-35(9)80)54(48(108-68)23-91-29(3)74)113-70-65(103-41(15)86)61(99-37(11)82)56(50(110-70)25-93-31(5)76)115-72-67(105-43(17)88)62(100-38(12)83)57(51(112-72)26-94-32(6)77)116-71-66(104-42(16)87)60(98-36(10)81)55(49(111-71)24-92-30(4)75)114-69-64(102-40(14)85)58(96-34(8)79)53(95-33(7)78)47(109-69)22-90-28(2)73/h18-21,47-51,53-72H,22-26H2,1-17H3/t47-,48-,49-,50-,51-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62+,63-,64-,65-,66-,67-,68-,69+,70+,71+,72+/m1/s1
• InChIKey: GVNHBQJLWFJDGC-KBPSEBAYSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]oxy}oxan-3-yl]oxy}oxan-3-yl]oxy}-3-{[(2S,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-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-3-yl]oxy}oxan-3-yl]oxy}oxan-3-yl]oxy}-3-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate
• 别名: 4-Methylumbelliferyl β-D-Cellopentoside Hexadecaacetate; 7-[(O-β-D-Glucopyranosyl-(14)-O-β-D-glucopyranosyl-(14)-O-β-D-glucopyranosyl-(14)-O-β-D-glucopyranosyl-(14)-β-D-glucopyranosyl)oxy]-4-methyl-2H-1-benzopyran-2-one Hexadecaacetate

登记号

• PubChem SID: 164230412
• PubChem CID: 71750683

理论计算性质

• 质子受体: 27
• 质子供体: 0
• LogD (pH = 5.5): -0.51421523
• LogD (pH = 7.4): -0.51421523
• Log P: -0.51421523
• 摩尔折射率: 356.0331 cm^3
• 极化性: 148.77155 Å^3
• 极化表面积: 539.4 Å^2
• 可自由旋转的化学键: 47
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Off-White Solid