ethyl 1-[(10S)-10-acetamido-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-14-yl]piperidine-4-carboxylate

• ChemBase编号: 210272
• 分子式: C29H36N2O7
• 平均质量: 524.60534
• 单一同位素质量: 524.2522515
• SMILES: c12c(cc(=O)c(cc2)N2CCC(C(=O)OCC)CC2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C
• InChI: InChI=1S/C29H36N2O7/c1-6-38-29(34)18-11-13-31(14-12-18)23-10-8-20-21(16-24(23)33)22(30-17(2)32)9-7-19-15-25(35-3)27(36-4)28(37-5)26(19)20/h8,10,15-16,18,22H,6-7,9,11-14H2,1-5H3,(H,30,32)/t22-/m0/s1
• InChIKey: XYVYPYCGAREKRP-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(10S)-10-acetamido-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-14-yl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(10S)-10-acetamido-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-14-yl]piperidine-4-carboxylate

登记号

• PubChem SID: 164266182
• PubChem CID: 16403211

理论计算性质

• Acid pKa: 15.212388
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0942063
• LogD (pH = 7.4): 2.103304
• Log P: 2.1034212
• 摩尔折射率: 146.2508 cm^3
• 极化性: 55.090343 Å^3
• 极化表面积: 103.4 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

• 分类: Derivatives & analogs of Natural Compounds