6-{[(1S,2R,5S,7S,10R,11S,14R,15R)-2-cyano-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxy}-4-methoxy-2-methyloxan-3-yl acetate

• ChemBase编号: 185432
• 分子式: C32H45NO9
• 平均质量: 587.701
• 单一同位素质量: 587.30943203
• SMILES: [C@@]12([C@@](C[C@@H](OC3OC(C(C(C3)OC)OC(=O)C)C)CC2)(CC[C@H]2[C@@]3([C@@]([C@@H](C4=CC(=O)OC4)CC3)(CC[C@H]12)C)O)O)C#N
• Canonical SMILES: COC1CC(O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C#N)OC(C1OC(=O)C)C
• InChI: InChI=1S/C32H45NO9/c1-18-28(41-19(2)34)25(38-4)14-27(40-18)42-21-5-10-30(17-33)23-6-9-29(3)22(20-13-26(35)39-16-20)8-12-32(29,37)24(23)7-11-31(30,36)15-21/h13,18,21-25,27-28,36-37H,5-12,14-16H2,1-4H3/t18?,21-,22+,23-,24+,25?,27?,28?,29+,30-,31-,32-/m0/s1
• InChIKey: OQFQIRJFROWFPR-RQEYGKLISA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(1S,2R,5S,7S,10R,11S,14R,15R)-2-cyano-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]oxy}-4-methoxy-2-methyloxan-3-yl acetate
• IUPAC传统名: 6-{[(1S,2R,5S,7S,10R,11S,14R,15R)-2-cyano-7,11-dihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]oxy}-4-methoxy-2-methyloxan-3-yl acetate

登记号

• PubChem SID: 164241342
• PubChem CID: 16396285

理论计算性质

• Acid pKa: 7.182636
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.3369489
• LogD (pH = 7.4): 1.9235168
• Log P: 2.3458667
• 摩尔折射率: 149.0832 cm^3
• 极化性: 59.857758 Å^3
• 极化表面积: 144.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds