[(3R,6S)-3,4,5-tris(acetyloxy)-6-[(1,4,6,7-tetrahydroxy-5,8-dioxo-3-{[(2S,5R)-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: 184922
• 分子式: C38H42O24S2
• 平均质量: 946.85568
• 单一同位素质量: 946.15074422
• SMILES: c12c(C(=O)C(=C(C1=O)O)O)c(c(c(c2O)S[C@H]1C(C([C@@H](C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)S[C@H]1C(C([C@@H](C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O
• Canonical SMILES: CC(=O)OCC1O[C@@H](Sc2c(S[C@@H]3OC(COC(=O)C)[C@H](C(C3OC(=O)C)OC(=O)C)OC(=O)C)c(O)c3c(c2O)C(=O)C(=C(C3=O)O)O)C(C([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C38H42O24S2/c1-11(39)53-9-19-29(55-13(3)41)31(57-15(5)43)33(59-17(7)45)37(61-19)63-35-25(49)21-22(24(48)28(52)27(51)23(21)47)26(50)36(35)64-38-34(60-18(8)46)32(58-16(6)44)30(56-14(4)42)20(62-38)10-54-12(2)40/h19-20,29-34,37-38,49-52H,9-10H2,1-8H3/t19?,20?,29-,30-,31?,32?,33?,34?,37+,38+/m1/s1
• InChIKey: NLVYWUINCSLUED-HQMFFBOISA-N

名称和登记号

名称

• IUPAC标准名: [(3R,6S)-3,4,5-tris(acetyloxy)-6-[(1,4,6,7-tetrahydroxy-5,8-dioxo-3-{[(2S,5R)-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: [(3R,6S)-3,4,5-tris(acetyloxy)-6-[(1,4,6,7-tetrahydroxy-5,8-dioxo-3-{[(2S,5R)-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: 164240832
• PubChem CID: 25088388

理论计算性质

• Acid pKa: 6.61746
• 质子受体: 16
• 质子供体: 4
• LogD (pH = 5.5): 0.2997987
• LogD (pH = 7.4): -0.51172465
• Log P: 0.3313075
• 摩尔折射率: 208.6158 cm^3
• 极化性: 83.900345 Å^3
• 极化表面积: 343.92 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