(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl 3-[(thiophen-2-ylmethyl)carbamoyl]propanoate

• ChemBase编号: 189420
• 分子式: C28H37NO4S
• 平均质量: 483.66268
• 单一同位素质量: 483.24432967
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CCC1OC(=O)CCC(=O)NCc1sccc1)C)C
• Canonical SMILES: O=C(NCc1cccs1)CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C28H37NO4S/c1-27-13-11-19(30)16-18(27)5-6-21-22-7-8-24(28(22,2)14-12-23(21)27)33-26(32)10-9-25(31)29-17-20-4-3-15-34-20/h3-4,15-16,21-24H,5-14,17H2,1-2H3,(H,29,31)/t21?,22?,23?,24?,27-,28-/m0/s1
• InChIKey: GHNHRYJACXZOME-UJOLWACXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl 3-[(thiophen-2-ylmethyl)carbamoyl]propanoate
• IUPAC传统名: (2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl 3-[(thiophen-2-ylmethyl)carbamoyl]propanoate

登记号

• PubChem SID: 164245330
• PubChem CID: 16397320

理论计算性质

• Acid pKa: 15.341657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.685499
• LogD (pH = 7.4): 4.685499
• Log P: 4.685499
• 摩尔折射率: 132.696 cm^3
• 极化性: 52.076996 Å^3
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 7
• 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