methyl (2S)-2-(acetyloxy)-2-[(1R,2S,5R,6R,10S,13R,16S)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-16-yl]acetate

• ChemBase编号: 305245
• 分子式: C29H34O9
• 平均质量: 526.57486
• 单一同位素质量: 526.22028267
• SMILES: [C@@H]1(C(C(=O)[C@H]2C=C3[C@@H]([C@]1(C2=O)C)CC[C@@]1([C@H]3CC(=O)O[C@H]1c1cocc1)C)(C)C)[C@@H](C(=O)OC)OC(=O)C
• Canonical SMILES: COC(=O)[C@H]([C@H]1C(C)(C)C(=O)[C@@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3([C@H](C1=C2)CC(=O)O[C@H]3c1ccoc1)C)OC(=O)C
• InChI: InChI=1S/C29H34O9/c1-14(30)37-21(26(34)35-6)22-27(2,3)23(32)17-11-16-18(29(22,5)24(17)33)7-9-28(4)19(16)12-20(31)38-25(28)15-8-10-36-13-15/h8,10-11,13,17-19,21-22,25H,7,9,12H2,1-6H3/t17?,18-,19-,21-,22-,25-,28+,29+/m0/s1
• InChIKey: YEAXMHFWUBJUEN-IDTLSFHXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-(acetyloxy)-2-[(1R,2S,5R,6R,10S,13R,16S)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo[11.3.1.0^2,^1^1.0^5,^1^0]heptadec-11-en-16-yl]acetate
• IUPAC传统名: methyl (2S)-2-(acetyloxy)-2-[(1R,2S,5R,6R,10S,13R,16S)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo[11.3.1.0^2,^1^1.0^5,^1^0]heptadec-11-en-16-yl]acetate
• 别名: Khayalenoid E

登记号

• CAS号: 1220508-29-1

理论计算性质

• Acid pKa: 11.031007
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.648461
• LogD (pH = 7.4): 3.6483617
• Log P: 3.6484623
• 摩尔折射率: 132.8801 cm^3
• 极化性: 52.63376 Å^3
• 极化表面积: 126.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder