(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(2S)-2-[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-16-hydroxy-2,6,6,10,11-pentamethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl acetate

• ChemBase编号: 306201
• 分子式: C50H84O18
• 平均质量: 973.19116
• 单一同位素质量: 972.56576585
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H]([C@@H](C1)O)[C@H](CC2)[C@@](CCC=C(C)C)(C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1OC(=O)C)O)O)C)O)O)CO)C)C)C)(C)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)O)O
• InChI: InChI=1S/C50H84O18/c1-23(2)12-11-16-50(10,68-45-42(39(60)36(57)29(22-52)65-45)67-44-41(63-25(4)53)38(59)34(55)24(3)62-44)26-13-18-49(9)33(26)27(54)20-31-47(7)17-15-32(46(5,6)30(47)14-19-48(31,49)8)66-43-40(61)37(58)35(56)28(21-51)64-43/h12,24,26-45,51-52,54-61H,11,13-22H2,1-10H3/t24-,26-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37-,38+,39-,40+,41+,42+,43-,44-,45-,47-,48+,49+,50-/m0/s1
• InChIKey: CBAPVVDFQBOJFR-SHVAKNNPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(2S)-2-[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-16-hydroxy-2,6,6,10,11-pentamethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl acetate
• IUPAC传统名: (2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(2S)-2-[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-16-hydroxy-2,6,6,10,11-pentamethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl acetate
• 别名: BBP02975

理论计算性质

• Acid pKa: 12.003298
• 质子受体: 17
• 质子供体: 10
• LogD (pH = 5.5): 1.7074661
• LogD (pH = 7.4): 1.7074554
• Log P: 1.7074662
• 摩尔折射率: 242.0836 cm^3
• 极化性: 98.841835 Å^3
• 极化表面积: 283.98 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder