2-[(2S,7S,10S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-oxoethyl acetate

• ChemBase编号: 201482
• 分子式: C23H32O6
• 平均质量: 404.49658
• 单一同位素质量: 404.21988874
• SMILES: [C@]12([C@@](C(=O)COC(=O)C)(CCC1[C@H]1C([C@@]3([C@H](CC(=O)CC3)CC1)C)C(=O)C2)O)C
• Canonical SMILES: O=C1CC[C@]2([C@H](C1)CC[C@@H]1C2C(=O)C[C@]2(C1CC[C@]2(O)C(=O)COC(=O)C)C)C
• InChI: InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h14,16-17,20,28H,4-12H2,1-3H3/t14-,16-,17?,20?,21-,22-,23-/m0/s1
• InChIKey: AZCNJEFLSOQGST-NBEIEYMVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S,7S,10S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethyl acetate
• IUPAC传统名: 2-[(2S,7S,10S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethyl acetate

登记号

• PubChem SID: 164257392
• PubChem CID: 16399858

理论计算性质

• Acid pKa: 12.60116
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1476405
• LogD (pH = 7.4): 2.1476376
• Log P: 2.1476405
• 摩尔折射率: 104.7996 cm^3
• 极化性: 41.83601 Å^3
• 极化表面积: 97.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Genuine Natural Compounds