(2S,3R,4R,5S,6S)-3-(acetyloxy)-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}-5-hydroxy-6-methyloxan-4-yl acetate

• ChemBase编号: 306228
• 分子式: C52H86O19
• 平均质量: 1015.22784
• 单一同位素质量: 1014.57633053
• 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)OC(=O)C)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)OC(=O)C)O
• InChI: InChI=1S/C52H86O19/c1-24(2)13-12-17-52(11,71-47-43(40(62)38(60)31(23-54)68-47)70-46-44(66-27(5)56)42(65-26(4)55)36(58)25(3)64-46)28-14-19-51(10)35(28)29(57)21-33-49(8)18-16-34(48(6,7)32(49)15-20-50(33,51)9)69-45-41(63)39(61)37(59)30(22-53)67-45/h13,25,28-47,53-54,57-63H,12,14-23H2,1-11H3/t25-,28-,29+,30+,31+,32-,33+,34-,35-,36-,37+,38+,39-,40-,41+,42+,43+,44+,45-,46-,47-,49-,50+,51+,52-/m0/s1
• InChIKey: SNYZTZCPGQKFMR-PIOCLCHTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4R,5S,6S)-3-(acetyloxy)-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}-5-hydroxy-6-methyloxan-4-yl acetate
• IUPAC传统名: (2S,3R,4R,5S,6S)-3-(acetyloxy)-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}-5-hydroxy-6-methyloxan-4-yl acetate
• 别名: BBP03007

理论计算性质

• Acid pKa: 12.050056
• 质子受体: 17
• 质子供体: 9
• LogD (pH = 5.5): 2.1485915
• LogD (pH = 7.4): 2.148582
• Log P: 2.1485918
• 摩尔折射率: 251.2351 cm^3
• 极化性: 102.695045 Å^3
• 极化表面积: 290.05 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder