methyl 2-[2-({[(2R,5E,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(1H-indol-3-yl)propanoate

• ChemBase编号: 211118
• 分子式: C34H45N3O5
• 平均质量: 575.7382
• 单一同位素质量: 575.33592156
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)OC)Cc3c[nH]c4c3cccc4)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(O)C)C)C
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)CO/N=C/1\CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C34H45N3O5/c1-32-14-11-23(18-22(32)9-10-25-26(32)12-15-33(2)27(25)13-16-34(33,3)40)37-42-20-30(38)36-29(31(39)41-4)17-21-19-35-28-8-6-5-7-24(21)28/h5-8,18-19,25-27,29,35,40H,9-17,20H2,1-4H3,(H,36,38)/b37-23+/t25?,26?,27?,29?,32-,33-,34-/m0/s1
• InChIKey: SDHVZZNSELMHOH-GOXRRJKISA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-({[(2R,5E,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(1H-indol-3-yl)propanoate
• IUPAC传统名: methyl 2-[2-({[(2R,5E,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(1H-indol-3-yl)propanoate

登记号

• PubChem SID: 164267028
• PubChem CID: 16403672

理论计算性质

• Acid pKa: 12.174142
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.8701444
• LogD (pH = 7.4): 4.875808
• Log P: 4.8758874
• 摩尔折射率: 161.2286 cm^3
• 极化性: 64.26453 Å^3
• 极化表面积: 113.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds