(2R,14R,15S,17S)-14-{2-[(diethylcarbamothioyl)sulfanyl]acetyl}-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase编号: 184692
• 分子式: C26H39NO4S2
• 平均质量: 493.72216
• 单一同位素质量: 493.23205073
• SMILES: [C@]12([C@@](C(=O)CSC(=S)N(CC)CC)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: CCN(C(=S)SCC(=O)[C@@]1(O)CCC2[C@]1(C)C[C@H](O)C1C2CCC2=CC(=O)CC[C@]12C)CC
• InChI: InChI=1S/C26H39NO4S2/c1-5-27(6-2)23(32)33-15-21(30)26(31)12-10-19-18-8-7-16-13-17(28)9-11-24(16,3)22(18)20(29)14-25(19,26)4/h13,18-20,22,29,31H,5-12,14-15H2,1-4H3/t18?,19?,20-,22?,24-,25-,26-/m0/s1
• InChIKey: WEZGTTICSWUZNC-OTQDUPPLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,14R,15S,17S)-14-{2-[(diethylcarbamothioyl)sulfanyl]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-[(diethylcarbamothioyl)sulfanyl]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: 164240602
• PubChem CID: 16396056

理论计算性质

• Acid pKa: 12.656855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8768795
• LogD (pH = 7.4): 3.876877
• Log P: 3.8768795
• 摩尔折射率: 138.953 cm^3
• 极化性: 54.509495 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6
• 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