(1S,2R,5S,10R,11S,14S,15S,16S,17S)-14-acetyl-17-(acetyloxy)-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-16-yl 3-methylbutanoate

• ChemBase编号: 306157
• 分子式: C61H98O27
• 平均质量: 1263.41462
• 单一同位素质量: 1262.62954788
• SMILES: C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)[C@@H]([C@H]([C@]1([C@@]3(CC[C@@H]1C(=O)C)O)C)OC(=O)CC(C)C)OC(=O)C)O[C@@H]1O[C@@H]([C@H]([C@H](C1)OC)O[C@@H]1O[C@@H]([C@H]([C@H](C1)OC)O[C@@H]1O[C@@H]([C@H]([C@H]([C@H]1O)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)CO)C)C)C
• Canonical SMILES: CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@H]1[C@@H](OC)C[C@@H](O[C@@H]1C)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2[C@H](OC(=O)C)[C@@H](OC(=O)CC(C)C)[C@]2([C@]3(O)CC[C@@H]2C(=O)C)C)C1)C
• InChI: InChI=1S/C61H98O27/c1-25(2)19-39(66)84-55-53(80-30(7)65)42-34(61(73)18-16-33(26(3)64)60(55,61)9)14-13-31-20-32(15-17-59(31,42)8)81-40-21-35(74-10)49(27(4)77-40)85-41-22-36(75-11)50(28(5)78-41)86-58-48(72)54(76-12)51(29(6)79-58)87-57-47(71)45(69)52(38(24-63)83-57)88-56-46(70)44(68)43(67)37(23-62)82-56/h13,25,27-29,32-38,40-58,62-63,67-73H,14-24H2,1-12H3/t27-,28-,29-,32+,33-,34-,35+,36+,37-,38-,40+,41+,42-,43-,44+,45-,46-,47-,48-,49-,50-,51-,52-,53+,54+,55-,56+,57+,58+,59+,60+,61+/m1/s1
• InChIKey: JNKVZVGSPNGMEN-VCMKKIHOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,10R,11S,14S,15S,16S,17S)-14-acetyl-17-(acetyloxy)-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-16-yl 3-methylbutanoate
• IUPAC传统名: (1S,2R,5S,10R,11S,14S,15S,16S,17S)-14-acetyl-17-(acetyloxy)-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-16-yl 3-methylbutanoate
• 别名: BBP02905

理论计算性质

• 极化表面积: 371.73 Å^2
• 可自由旋转的化学键: 22
• 里宾斯基五规则: false
• Acid pKa: 11.799225
• 质子受体: 25
• 质子供体: 9
• LogD (pH = 5.5): 0.603833
• LogD (pH = 7.4): 0.6038159
• Log P: 0.6038332
• 摩尔折射率: 298.7549 cm^3
• 极化性: 123.03589 Å^3

分子性质

理化性质

• 外观: Powder