N-[(10S)-14-(cycloheptylamino)-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

• ChemBase编号: 200163
• 分子式: C28H36N2O5
• 平均质量: 480.59584
• 单一同位素质量: 480.26242226
• SMILES: c12c(cc(=O)c(cc2)NC2CCCCCC2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NC2CCCCCC2)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C28H36N2O5/c1-17(31)29-22-13-11-18-15-25(33-2)27(34-3)28(35-4)26(18)20-12-14-23(24(32)16-21(20)22)30-19-9-7-5-6-8-10-19/h12,14-16,19,22H,5-11,13H2,1-4H3,(H,29,31)(H,30,32)/t22-/m0/s1
• InChIKey: XRGAQGIHMHFIPP-QFIPXVFZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256073
• PubChem CID: 6576443

理论计算性质

• Acid pKa: 15.198318
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.361523
• LogD (pH = 7.4): 3.388051
• Log P: 3.3883998
• 摩尔折射率: 138.6717 cm^3
• 极化性: 52.45276 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds