[(3R,6S)-3,4,5-tris(acetyloxy)-6-{[6-ethyl-5,8-dihydroxy-1,4-dioxo-3,7-bis({[(2S,5R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy})-1,4-dihydronaphthalen-2-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase编号: 194133
• 分子式: C54H64O34
• 平均质量: 1257.06556
• 单一同位素质量: 1256.32789913
• SMILES: C1(=C(C(=O)c2c(C1=O)c(c(c(c2O)CC)O[C@H]1C(C([C@@H](C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O)O[C@H]1C(C([C@@H](C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O[C@H]1C(C([C@@H](C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CCc1c(O)c2C(=O)C(=C(C(=O)c2c(c1O[C@@H]1OC(COC(=O)C)[C@H](C(C1OC(=O)C)OC(=O)C)OC(=O)C)O)O[C@@H]1OC(COC(=O)C)[C@H](C(C1OC(=O)C)OC(=O)C)OC(=O)C)O[C@@H]1OC(COC(=O)C)[C@H](C(C1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C54H64O34/c1-14-30-36(67)34-35(37(68)40(30)86-52-49(80-27(11)64)46(77-24(8)61)41(74-21(5)58)31(83-52)15-71-18(2)55)39(70)45(88-54-51(82-29(13)66)48(79-26(10)63)43(76-23(7)60)33(85-54)17-73-20(4)57)44(38(34)69)87-53-50(81-28(12)65)47(78-25(9)62)42(75-22(6)59)32(84-53)16-72-19(3)56/h31-33,41-43,46-54,67-68H,14-17H2,1-13H3/t31?,32?,33?,41-,42-,43-,46?,47?,48?,49?,50?,51?,52+,53+,54+/m1/s1
• InChIKey: LWTXLWOYTGWONU-JXOSQHROSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,6S)-3,4,5-tris(acetyloxy)-6-{[6-ethyl-5,8-dihydroxy-1,4-dioxo-3,7-bis({[(2S,5R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy})-1,4-dihydronaphthalen-2-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(3R,6S)-3,4,5-tris(acetyloxy)-6-{[6-ethyl-5,8-dihydroxy-1,4-dioxo-3,7-bis({[(2S,5R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy})naphthalen-2-yl]oxy}oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164250043
• PubChem CID: 25075954

理论计算性质

• Acid pKa: 9.831054
• 质子受体: 22
• 质子供体: 2
• LogD (pH = 5.5): 0.22744389
• LogD (pH = 7.4): 0.22586976
• Log P: 0.22746399
• 摩尔折射率: 272.4919 cm^3
• 极化性: 111.39229 Å^3
• 极化表面积: 445.58 Å^2
• 可自由旋转的化学键: 34
• 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