[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(7-tert-butyl-5,8-dihydroxy-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: 182833
• 分子式: C42H50O22S2
• 平均质量: 970.9632
• 单一同位素质量: 970.22351524
• SMILES: C1(=C(C(=O)c2c(C1=O)c(c(cc2O)C(C)(C)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)(C)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C42H50O22S2/c1-15(43)55-13-25-32(57-17(3)45)34(59-19(5)47)36(61-21(7)49)40(63-25)65-38-30(53)27-24(51)12-23(42(9,10)11)29(52)28(27)31(54)39(38)66-41-37(62-22(8)50)35(60-20(6)48)33(58-18(4)46)26(64-41)14-56-16(2)44/h12,25-26,32-37,40-41,51-52H,13-14H2,1-11H3/t25-,26-,32-,33-,34+,35+,36-,37-,40+,41+/m1/s1
• InChIKey: PWMWFOWSRFRPQK-WBUMXBAOSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(7-tert-butyl-5,8-dihydroxy-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-[(7-tert-butyl-5,8-dihydroxy-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: 164238743
• PubChem CID: 16395548

理论计算性质

• Acid pKa: 9.844866
• 质子受体: 14
• 质子供体: 2
• LogD (pH = 5.5): 2.420957
• LogD (pH = 7.4): 2.4194312
• Log P: 2.4209766
• 摩尔折射率: 223.3199 cm^3
• 极化性: 89.757545 Å^3
• 极化表面积: 303.46 Å^2
• 可自由旋转的化学键: 23
• 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