[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-[(3-{[(2S,3R,4S,5R,6R)-3,4-bis(acetyloxy)-6-[(acetyloxy)methyl]-5-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}-5,8-dihydroxy-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: 184181
• 分子式: C62H74O40
• 平均质量: 1459.22696
• 单一同位素质量: 1458.37563717
• SMILES: C1(=C(C(=O)c2c(C1=O)c(ccc2O)O)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)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(O[C@@H]3O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]3OC(=O)C)OC(=O)C)O[C@H]3O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]3OC(=O)C)OC(=O)C)OC(=O)C)C(=O)c3c(C2=O)c(O)ccc3O)[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/C62H74O40/c1-21(63)81-17-37-45(85-25(5)67)51(87-27(7)69)55(91-31(11)73)59(95-37)99-47-39(19-83-23(3)65)97-61(57(93-33(13)75)53(47)89-29(9)71)101-49-43(79)41-35(77)15-16-36(78)42(41)44(80)50(49)102-62-58(94-34(14)76)54(90-30(10)72)48(40(98-62)20-84-24(4)66)100-60-56(92-32(12)74)52(88-28(8)70)46(86-26(6)68)38(96-60)18-82-22(2)64/h15-16,37-40,45-48,51-62,77-78H,17-20H2,1-14H3/t37-,38-,39-,40-,45-,46-,47-,48-,51+,52+,53+,54+,55-,56-,57-,58-,59-,60-,61+,62+/m1/s1
• InChIKey: AZVGPFOBBFWFMA-OXWLPDNBSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-6-[(3-{[(2S,3R,4S,5R,6R)-3,4-bis(acetyloxy)-6-[(acetyloxy)methyl]-5-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}-5,8-dihydroxy-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-{[(2S,3R,4S,5R,6R)-3,4-bis(acetyloxy)-6-[(acetyloxy)methyl]-5-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}-5,8-dihydroxy-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: 164240091
• PubChem CID: 16395908

理论计算性质

• Acid pKa: 9.413204
• 质子受体: 26
• 质子供体: 2
• LogD (pH = 5.5): -0.81836575
• LogD (pH = 7.4): -0.82247484
• Log P: -0.8183131
• 摩尔折射率: 311.854 cm^3
• 极化性: 128.67325 Å^3
• 极化表面积: 516.64 Å^2
• 可自由旋转的化学键: 40
• 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