[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(5,8-dihydroxy-7-methyl-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: 186107
• 分子式: C39H44O22S2
• 平均质量: 928.88346
• 单一同位素质量: 928.17656505
• SMILES: C1(=C(C(=O)c2c(C1=O)c(c(cc2O)C)O)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(O)c(cc3O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C39H44O22S2/c1-13-10-22(48)25-26(27(13)49)29(51)37(63-39-35(59-21(9)47)33(57-19(7)45)31(55-17(5)43)24(61-39)12-53-15(3)41)36(28(25)50)62-38-34(58-20(8)46)32(56-18(6)44)30(54-16(4)42)23(60-38)11-52-14(2)40/h10,23-24,30-35,38-39,48-49H,11-12H2,1-9H3/t23-,24-,30-,31-,32+,33+,34-,35-,38+,39+/m1/s1
• InChIKey: FYBWWQITBMVXQI-VHHWZAIMSA-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-dihydroxy-7-methyl-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-dihydroxy-7-methyl-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: 164242017
• PubChem CID: 16396473

理论计算性质

• Acid pKa: 9.814662
• 质子受体: 14
• 质子供体: 2
• LogD (pH = 5.5): 1.3893209
• LogD (pH = 7.4): 1.3876851
• Log P: 1.3893417
• 摩尔折射率: 209.6952 cm^3
• 极化性: 84.3122 Å^3
• 极化表面积: 303.46 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