[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(1,4,7-trihydroxy-6-methyl-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: 184416
• 分子式: C39H44O23S2
• 平均质量: 944.88286
• 单一同位素质量: 944.17147967
• SMILES: c12c(C(=O)C(=C(C1=O)C)O)c(c(c(c2O)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
• 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(=C(C3=O)C)O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C39H44O23S2/c1-12-25(48)23-24(27(50)26(12)49)29(52)37(64-39-35(60-20(9)47)33(58-18(7)45)31(56-16(5)43)22(62-39)11-54-14(3)41)36(28(23)51)63-38-34(59-19(8)46)32(57-17(6)44)30(55-15(4)42)21(61-38)10-53-13(2)40/h21-22,30-35,38-39,49,51-52H,10-11H2,1-9H3/t21-,22-,30-,31-,32+,33+,34-,35-,38+,39+/m1/s1
• InChIKey: JLHCHOYLFCCPEF-BBGDYYCPSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(1,4,7-trihydroxy-6-methyl-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-[(1,4,7-trihydroxy-6-methyl-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: 164240326
• PubChem CID: 16395968

理论计算性质

• Acid pKa: 7.228508
• 质子受体: 15
• 质子供体: 3
• LogD (pH = 5.5): 1.237515
• LogD (pH = 7.4): 0.85177475
• Log P: 1.2455157
• 摩尔折射率: 211.0055 cm^3
• 极化性: 85.0138 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: Derivatives & analogs of Natural Compounds