2-(4-{[(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)-3-sulfanylpropanoic acid

• ChemBase编号: 195206
• 分子式: C26H37NO6S
• 平均质量: 491.64008
• 单一同位素质量: 491.23415891
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CCC1OC(=O)CCC(=O)NC(C(=O)O)CS)C)C
• Canonical SMILES: SCC(C(=O)O)NC(=O)CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C26H37NO6S/c1-25-11-9-16(28)13-15(25)3-4-17-18-5-6-21(26(18,2)12-10-19(17)25)33-23(30)8-7-22(29)27-20(14-34)24(31)32/h13,17-21,34H,3-12,14H2,1-2H3,(H,27,29)(H,31,32)/t17?,18?,19?,20?,21?,25-,26-/m0/s1
• InChIKey: RMDHGXDQIQAJFN-XCYADFCOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)-3-sulfanylpropanoic acid
• IUPAC传统名: 2-(4-{[(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)-3-sulfanylpropanoic acid

登记号

• PubChem SID: 164251116
• PubChem CID: 16398524

理论计算性质

• Acid pKa: 3.4058235
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0614259
• LogD (pH = 7.4): -0.2588905
• Log P: 3.1434445
• 摩尔折射率: 129.4983 cm^3
• 极化性: 51.12704 Å^3
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 8
• 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