(2R,14R,15S,17S)-14-[2-(tert-butylsulfanyl)acetyl]-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase编号: 184815
• 分子式: C25H38O4S
• 平均质量: 434.63182
• 单一同位素质量: 434.2490807
• SMILES: [C@]12([C@@](C(=O)CSC(C)(C)C)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CCC1C2[C@@H](O)C[C@]2(C1CC[C@]2(O)C(=O)CSC(C)(C)C)C)C
• InChI: InChI=1S/C25H38O4S/c1-22(2,3)30-14-20(28)25(29)11-9-18-17-7-6-15-12-16(26)8-10-23(15,4)21(17)19(27)13-24(18,25)5/h12,17-19,21,27,29H,6-11,13-14H2,1-5H3/t17?,18?,19-,21?,23-,24-,25-/m0/s1
• InChIKey: YEHJSCLXMKVPNE-XCSZYTMDSA-N

名称和登记号

名称

• IUPAC标准名: (2R,14R,15S,17S)-14-[2-(tert-butylsulfanyl)acetyl]-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC传统名: (2R,14R,15S,17S)-14-[2-(tert-butylsulfanyl)acetyl]-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one

登记号

• PubChem SID: 164240725
• PubChem CID: 16396090

理论计算性质

• Acid pKa: 12.658374
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4486148
• LogD (pH = 7.4): 3.4486125
• Log P: 3.4486148
• 摩尔折射率: 122.1312 cm^3
• 极化性: 48.068592 Å^3
• 极化表面积: 74.6 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: Rare Derivatives of Natural Compounds