2-[2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]-3-(1H-indol-3-yl)propanoic acid

• ChemBase编号: 211568
• 分子式: C33H41N3O5
• 平均质量: 559.69574
• 单一同位素质量: 559.30462143
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)O)Cc3c[nH]c4c3cccc4)/C=C2)CCC2C1CC[C@]1(C2CC[C@@]1(O)C)C)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)CO/N=C/1\C=C[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C33H41N3O5/c1-31-13-10-22(17-21(31)8-9-24-25(31)11-14-32(2)26(24)12-15-33(32,3)40)36-41-19-29(37)35-28(30(38)39)16-20-18-34-27-7-5-4-6-23(20)27/h4-7,10,13,17-18,24-26,28,34,40H,8-9,11-12,14-16,19H2,1-3H3,(H,35,37)(H,38,39)/t24?,25?,26?,28?,31-,32-,33-/m0/s1
• InChIKey: LDEPIPTXRUTPCM-WEOGRXMQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267478
• PubChem CID: 16403943

理论计算性质

• Acid pKa: 3.629471
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 3.0647068
• LogD (pH = 7.4): 1.4934689
• Log P: 3.9889014
• 摩尔折射率: 157.5528 cm^3
• 极化性: 61.926834 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: Z/E Isomers
• 分类: Derivatives & analogs of Natural Compounds