2-{2-[2-({[(2R,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-methylbutanamido}butanedioic acid

• ChemBase编号: 193569
• 分子式: C32H45N3O8
• 平均质量: 599.715
• 单一同位素质量: 599.32066542
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)C)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: C#C[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=C/C(=N/OCC(=O)NC(C(=O)NC(C(=O)O)CC(=O)O)C(C)C)/CC[C@]12C
• InChI: InChI=1S/C32H45N3O8/c1-6-32(42)14-11-23-21-8-7-19-15-20(9-12-30(19,4)22(21)10-13-31(23,32)5)35-43-17-25(36)34-27(18(2)3)28(39)33-24(29(40)41)16-26(37)38/h1,15,18,21-24,27,42H,7-14,16-17H2,2-5H3,(H,33,39)(H,34,36)(H,37,38)(H,40,41)/t21?,22?,23?,24?,27?,30-,31-,32+/m0/s1
• InChIKey: WYUHHNBNAWYJMG-XSYRTEKKSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-({[(2R,14S,15S)-14-ethynyl-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-methylbutanamido}butanedioic acid
• IUPAC传统名: 2-{2-[2-({[(2R,14S,15S)-14-ethynyl-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-methylbutanamido}butanedioic acid

登记号

• PubChem SID: 164249479
• PubChem CID: 16398139

理论计算性质

• Acid pKa: 3.1606052
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): 0.1664367
• LogD (pH = 7.4): -2.8336363
• Log P: 1.760516
• 摩尔折射率: 155.914 cm^3
• 极化性: 61.008774 Å^3
• 极化表面积: 174.62 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: 2 Diastereomers & Z/E Isomers
• 分类: Derivatives & analogs of Natural Compounds