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}pentanedioic acid

• ChemBase编号: 193559
• 分子式: C33H47N3O8
• 平均质量: 613.74158
• 单一同位素质量: 613.33631548
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)NC(C(=O)O)CCC(=O)O)C(C)C)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: CC(C(C(=O)NC(C(=O)O)CCC(=O)O)NC(=O)CO/N=C/1\CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(O)C#C)C)C)C
• InChI: InChI=1S/C33H47N3O8/c1-6-33(43)16-13-24-22-8-7-20-17-21(11-14-31(20,4)23(22)12-15-32(24,33)5)36-44-18-26(37)35-28(19(2)3)29(40)34-25(30(41)42)9-10-27(38)39/h1,17,19,22-25,28,43H,7-16,18H2,2-5H3,(H,34,40)(H,35,37)(H,38,39)(H,41,42)/t22?,23?,24?,25?,28?,31-,32-,33+/m0/s1
• InChIKey: UBTSXEPZDNSQIV-CTVOYGOMSA-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}pentanedioic 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}pentanedioic acid

登记号

• PubChem SID: 164249469
• PubChem CID: 16398135

理论计算性质

• Acid pKa: 3.701049
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -0.45992157
• LogD (pH = 7.4): -3.5652149
• Log P: 2.0719838
• 摩尔折射率: 160.669 cm^3
• 极化性: 62.839855 Å^3
• 极化表面积: 174.62 Å^2
• 可自由旋转的化学键: 11
• 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: Rare Derivatives of Natural Compounds