[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[5,8-bis(acetyloxy)-1,4-dioxo-3-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]sulfanyl}-1,4-dihydronaphthalen-2-yl]sulfanyl}oxan-2-yl]methyl acetate

• ChemBase编号: 183412
• 分子式: C42H46O24S2
• 平均质量: 998.93024
• 单一同位素质量: 998.18204435
• SMILES: C1(=C(C(=O)c2c(C1=O)c(OC(=O)C)ccc2OC(=O)C)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)S[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](SC2=C(S[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(ccc3OC(=O)C)OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C42H46O24S2/c1-15(43)55-13-27-33(59-19(5)47)35(61-21(7)49)37(63-23(9)51)41(65-27)67-39-31(53)29-25(57-17(3)45)11-12-26(58-18(4)46)30(29)32(54)40(39)68-42-38(64-24(10)52)36(62-22(8)50)34(60-20(6)48)28(66-42)14-56-16(2)44/h11-12,27-28,33-38,41-42H,13-14H2,1-10H3/t27-,28-,33-,34-,35+,36+,37-,38-,41+,42+/m1/s1
• InChIKey: ILCZJAQMVSXUKH-RJWRXTDTSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[5,8-bis(acetyloxy)-1,4-dioxo-3-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]sulfanyl}-1,4-dihydronaphthalen-2-yl]sulfanyl}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[5,8-bis(acetyloxy)-1,4-dioxo-3-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]sulfanyl}naphthalen-2-yl]sulfanyl}oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164239322
• PubChem CID: 16395701

理论计算性质

• 质子受体: 14
• 质子供体: 0
• LogD (pH = 5.5): -0.60242707
• LogD (pH = 7.4): -0.60242707
• Log P: -0.60242707
• 摩尔折射率: 222.957 cm^3
• 极化性: 90.270355 Å^3
• 极化表面积: 315.6 Å^2
• 可自由旋转的化学键: 26
• 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