(2R,14S,15S)-6-chloro-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase编号: 185252
• 分子式: C20H29ClO2
• 平均质量: 336.89606
• 单一同位素质量: 336.18560785
• SMILES: [C@@]12(C(=C(C(=O)CC2)Cl)CCC2C1CC[C@]1(C2CC[C@@]1(O)C)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1Cl)CCC1C2CC[C@]2(C1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C20H29ClO2/c1-18-9-8-16(22)17(21)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h12-14,23H,4-11H2,1-3H3/t12?,13?,14?,18-,19+,20+/m1/s1
• InChIKey: SOMOGWLYTLQJGT-QMDPVJTKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,14S,15S)-6-chloro-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC传统名: (2R,14S,15S)-6-chloro-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one

登记号

• PubChem SID: 164241162
• PubChem CID: 16396231

理论计算性质

• Acid pKa: 19.309576
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.034952
• LogD (pH = 7.4): 4.034952
• Log P: 4.034952
• 摩尔折射率: 93.8593 cm^3
• 极化性: 36.9359 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 0
• 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