[(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}-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: 185263
• 分子式: C62H74O38
• 平均质量: 1427.22816
• 单一同位素质量: 1426.38580793
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)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)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/C62H74O38/c1-23(63)79-19-39-45(83-27(5)67)51(85-29(7)69)55(89-33(11)73)59(93-39)97-47-41(21-81-25(3)65)95-61(57(91-35(13)75)53(47)87-31(9)71)99-49-43(77)37-17-15-16-18-38(37)44(78)50(49)100-62-58(92-36(14)76)54(88-32(10)72)48(42(96-62)22-82-26(4)66)98-60-56(90-34(12)74)52(86-30(8)70)46(84-28(6)68)40(94-60)20-80-24(2)64/h15-18,39-42,45-48,51-62H,19-22H2,1-14H3/t39-,40-,41-,42-,45-,46-,47-,48-,51+,52+,53+,54+,55-,56-,57-,58-,59-,60-,61+,62+/m1/s1
• InChIKey: WDNAZDPVRDGZNP-KQBZXXSZSA-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}-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}-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: 164241173
• PubChem CID: 14410565

理论计算性质

• 质子受体: 24
• 质子供体: 0
• LogD (pH = 5.5): -1.5111824
• LogD (pH = 7.4): -1.5111824
• Log P: -1.5111824
• 摩尔折射率: 307.8922 cm^3
• 极化性: 127.290016 Å^3
• 极化表面积: 476.18 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: Derivatives & analogs of Natural Compounds