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

• ChemBase编号: 182809
• 分子式: C38H42O23S2
• 平均质量: 930.85628
• 单一同位素质量: 930.1558296
• SMILES: c12c(c(c(c(c1O)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)O)C(=O)C(=CC2=O)O
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Sc2c(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(c2O)C(=O)C(=CC3=O)O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C38H42O23S2/c1-12(39)52-10-22-29(54-14(3)41)31(56-16(5)43)33(58-18(7)45)37(60-22)62-35-27(50)24-20(47)9-21(48)26(49)25(24)28(51)36(35)63-38-34(59-19(8)46)32(57-17(6)44)30(55-15(4)42)23(61-38)11-53-13(2)40/h9,22-23,29-34,37-38,48,50-51H,10-11H2,1-8H3/t22-,23-,29-,30-,31+,32+,33-,34-,37+,38+/m1/s1
• InChIKey: XKNCBPZKTNZZGL-IHFHJWCSSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(1,4,6-trihydroxy-5,8-dioxo-3-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]sulfanyl}-5,8-dihydronaphthalen-2-yl)sulfanyl]oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(1,4,6-trihydroxy-5,8-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: 164238719
• PubChem CID: 16395541

理论计算性质

• Acid pKa: 7.3188105
• 质子受体: 15
• 质子供体: 3
• LogD (pH = 5.5): 0.8434632
• LogD (pH = 7.4): 0.5080349
• Log P: 0.84996516
• 摩尔折射率: 206.6484 cm^3
• 极化性: 83.202034 Å^3
• 极化表面积: 323.69 Å^2
• 可自由旋转的化学键: 22
• 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