(2R,3S,4R,5S,6S)-2-{4-[(1S,3aR,4S,6aR)-4-[4-(acetyloxy)-3-methoxyphenyl]-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4,5-bis(acetyloxy)-6-({[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl acetate

• ChemBase编号: 204814
• 分子式: C46H56O22
• 平均质量: 960.92364
• 单一同位素质量: 960.32632343
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H](O[C@@H]1Oc1c(cc([C@@H]2[C@@H]3[C@@H]([C@H](OC3)c3cc(c(OC(=O)C)cc3)OC)CO2)cc1)OC)CO[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: COc1cc(ccc1O[C@H]1O[C@@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)OC)OC(=O)C
• InChI: InChI=1S/C46H56O22/c1-20-37(61-22(3)48)41(63-24(5)50)43(65-26(7)52)45(59-20)58-19-36-40(62-23(4)49)42(64-25(6)51)44(66-27(8)53)46(68-36)67-33-14-12-29(16-35(33)55-10)39-31-18-56-38(30(31)17-57-39)28-11-13-32(60-21(2)47)34(15-28)54-9/h11-16,20,30-31,36-46H,17-19H2,1-10H3/t20-,30-,31-,36-,37-,38+,39+,40-,41+,42+,43+,44-,45+,46-/m0/s1
• InChIKey: OFGWLNQGRQMHJG-UBEKZDNYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4R,5S,6S)-2-{4-[(1S,3aR,4S,6aR)-4-[4-(acetyloxy)-3-methoxyphenyl]-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4,5-bis(acetyloxy)-6-({[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl acetate
• IUPAC传统名: (2R,3S,4R,5S,6S)-2-{4-[(1S,3aR,4S,6aR)-4-[4-(acetyloxy)-3-methoxyphenyl]-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-4,5-bis(acetyloxy)-6-({[(2R,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl acetate

登记号

• PubChem SID: 164260724
• PubChem CID: 16401220

理论计算性质

• 极化表面积: 257.94 Å^2
• 可自由旋转的化学键: 23
• 里宾斯基五规则: false
• 质子受体: 15
• 质子供体: 0
• LogD (pH = 5.5): 1.8433446
• LogD (pH = 7.4): 1.8433446
• Log P: 1.8433446
• 摩尔折射率: 222.1747 cm^3
• 极化性: 90.94077 Å^3

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds