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

• ChemBase编号: 182100
• 分子式: C25H38O3S
• 平均质量: 418.63242
• 单一同位素质量: 418.25416608
• SMILES: [C@]12([C@@](C(=O)CSC(C)(C)C)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(O)C(=O)CSC(C)(C)C)C)C
• InChI: InChI=1S/C25H38O3S/c1-22(2,3)29-15-21(27)25(28)13-10-20-18-7-6-16-14-17(26)8-11-23(16,4)19(18)9-12-24(20,25)5/h14,18-20,28H,6-13,15H2,1-5H3/t18?,19?,20?,23-,24-,25-/m0/s1
• InChIKey: QAUWKRBHRKSCQO-WSQOZSKWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238010
• PubChem CID: 16395354

理论计算性质

• Acid pKa: 12.665378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7573795
• LogD (pH = 7.4): 4.757377
• Log P: 4.7573795
• 摩尔折射率: 120.5387 cm^3
• 极化性: 47.446896 Å^3
• 极化表面积: 54.37 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