(2S)-2-[2-({[(1S,2R,5E,10R,11S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(1H-indol-3-yl)propanoic acid

• ChemBase编号: 191822
• 分子式: C32H41N3O5
• 平均质量: 547.68504
• 单一同位素质量: 547.30462143
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)N[C@H](C(=O)O)Cc3c[nH]c4c3cccc4)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CCC1O)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)CO/N=C/1\CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2O)C)C
• InChI: InChI=1S/C32H41N3O5/c1-31-13-11-21(16-20(31)7-8-23-24-9-10-28(36)32(24,2)14-12-25(23)31)35-40-18-29(37)34-27(30(38)39)15-19-17-33-26-6-4-3-5-22(19)26/h3-6,16-17,23-25,27-28,33,36H,7-15,18H2,1-2H3,(H,34,37)(H,38,39)/b35-21+/t23-,24-,25-,27-,28?,31-,32-/m0/s1
• InChIKey: LCJDAFMZOUARBI-VQVWHTJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-({[(1S,2R,5E,10R,11S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(1H-indol-3-yl)propanoic acid
• IUPAC传统名: (2S)-2-[2-({[(1S,2R,5E,10R,11S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164247732
• PubChem CID: 16397738

理论计算性质

• Acid pKa: 4.0275517
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 2.7831242
• LogD (pH = 7.4): 1.206973
• Log P: 3.9155824
• 摩尔折射率: 151.8213 cm^3
• 极化性: 60.32721 Å^3
• 极化表面积: 124.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: 2 Isomers (3:2)
• 分类: Derivatives & analogs of Natural Compounds