(1S,2R,5S,10R,11S,14S,15S,16R)-14-acetyl-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-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 2-methylbut-2-enoate

• ChemBase编号: 128788
• 分子式: C47H74O15
• 平均质量: 879.08146
• 单一同位素质量: 878.50277167
• SMILES: O=C(C)[C@H]1CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C(=C/C)/C)C[C@H]1[C@H]2CC=C2C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](OC)[C@H]5O)C)[C@@H](OC)C4)C)[C@@H](OC)C3)CC[C@]12C
• Canonical SMILES: CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3C[C@@H](OC(=O)/C(=C/C)/C)[C@]3([C@]4(O)CC[C@@H]3C(=O)C)C)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)OC)O)C
• InChI: InChI=1S/C47H74O15/c1-12-23(2)43(51)60-35-20-32-31(47(52)18-16-30(24(3)48)46(35,47)8)14-13-28-19-29(15-17-45(28,32)7)59-36-21-33(53-9)40(26(5)56-36)61-37-22-34(54-10)41(27(6)57-37)62-44-39(50)42(55-11)38(49)25(4)58-44/h12-13,25-27,29-42,44,49-50,52H,14-22H2,1-11H3/t25-,26-,27-,29+,30-,31-,32+,33+,34+,35-,36+,37+,38-,39-,40-,41-,42+,44+,45+,46+,47+/m1/s1
• InChIKey: CBMQKMMZBOSHHP-JNUIOYFISA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,10R,11S,14S,15S,16R)-14-acetyl-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-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 2-methylbut-2-enoate
• IUPAC传统名: (1S,2R,5S,10R,11S,14S,15S,16R)-14-acetyl-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-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 2-methylbut-2-enoate
• 别名: P57; P57AS3; P57 (glycoside)

登记号

• CAS号: 384329-61-7
• PubChem SID: 162223092
• PubChem CID: 9962786
• Chemspider ID: 8138385
• 维基百科标题: P57_(glycoside)

理论计算性质

• Acid pKa: 12.288877
• 质子受体: 14
• 质子供体: 3
• LogD (pH = 5.5): 5.041017
• LogD (pH = 7.4): 5.041012
• Log P: 5.041017
• 摩尔折射率: 224.3941 cm^3
• 极化性: 90.78591 Å^3
• 极化表面积: 187.13 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false