(2R,7R,15S)-14-acetyl-7,8-dichloro-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate

• ChemBase编号: 186370
• 分子式: C24H36Cl2O3
• 平均质量: 443.44684
• 单一同位素质量: 442.20415037
• SMILES: [C@@]12(C(C3C([C@@]4([C@@](C(C3)Cl)(CC(OC(=O)C)CC4)Cl)C)CC2)CC(C1C(=O)C)C)C
• Canonical SMILES: CC(=O)OC1CC[C@]2([C@@](C1)(Cl)C(Cl)CC1C2CC[C@]2(C1CC(C2C(=O)C)C)C)C
• InChI: InChI=1S/C24H36Cl2O3/c1-13-10-19-17-11-20(25)24(26)12-16(29-15(3)28)6-9-23(24,5)18(17)7-8-22(19,4)21(13)14(2)27/h13,16-21H,6-12H2,1-5H3/t13?,16?,17?,18?,19?,20?,21?,22-,23+,24-/m0/s1
• InChIKey: PYBGGSNABBXWHO-FBYJTJOXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,7R,15S)-14-acetyl-7,8-dichloro-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• IUPAC传统名: (2R,7R,15S)-14-acetyl-7,8-dichloro-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate

登记号

• PubChem SID: 164242280
• PubChem CID: 16396563

理论计算性质

• Acid pKa: 19.369438
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.1172686
• LogD (pH = 7.4): 5.1172686
• Log P: 5.1172686
• 摩尔折射率: 115.5548 cm^3
• 极化性: 46.524162 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 3
• 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