(2S,5S,7S,10R,11S,14R,15S,16R)-5-(acetyloxy)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-16-yl acetate

• ChemBase编号: 207533
• 分子式: C27H38O7
• 平均质量: 474.58642
• 单一同位素质量: 474.26175356
• SMILES: [C@@]12([C@]([C@@H](CC3[C@@]4([C@H](C[C@@H](OC(=O)C)CC4)CC[C@@H]13)C)OC(=O)C)([C@@H](C1=CC(=O)OC1)CC2)C)O
• Canonical SMILES: CC(=O)O[C@@H]1CC2[C@H]([C@@]3([C@@]1(C)[C@H](CC3)C1=CC(=O)OC1)O)CC[C@@H]1[C@]2(C)CC[C@@H](C1)OC(=O)C
• InChI: InChI=1S/C27H38O7/c1-15(28)33-19-7-9-25(3)18(12-19)5-6-21-22(25)13-23(34-16(2)29)26(4)20(8-10-27(21,26)31)17-11-24(30)32-14-17/h11,18-23,31H,5-10,12-14H2,1-4H3/t18-,19-,20+,21+,22?,23+,25-,26-,27-/m0/s1
• InChIKey: PERJXZOIRVHGPJ-YTBZSVGSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,5S,7S,10R,11S,14R,15S,16R)-5-(acetyloxy)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-16-yl acetate
• IUPAC传统名: (2S,5S,7S,10R,11S,14R,15S,16R)-5-(acetyloxy)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-16-yl acetate

登记号

• PubChem SID: 164263443
• PubChem CID: 16401863

理论计算性质

• Acid pKa: 7.150735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.709206
• LogD (pH = 7.4): 2.2763727
• Log P: 2.7187943
• 摩尔折射率: 123.4591 cm^3
• 极化性: 49.54048 Å^3
• 极化表面积: 99.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds