N-[(10S)-14-(cyclohexylamino)-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: 198809
• 分子式: C27H34N2O5
• 平均质量: 466.56926
• 单一同位素质量: 466.2467722
• SMILES: c12c(cc(=O)c(cc2)NC2CCCCC2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NC2CCCCC2)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C27H34N2O5/c1-16(30)28-21-12-10-17-14-24(32-2)26(33-3)27(34-4)25(17)19-11-13-22(23(31)15-20(19)21)29-18-8-6-5-7-9-18/h11,13-15,18,21H,5-10,12H2,1-4H3,(H,28,30)(H,29,31)/t21-/m0/s1
• InChIKey: IXHMVOXQQSWYKQ-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-14-(cyclohexylamino)-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-(cyclohexylamino)-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: 164254719
• PubChem CID: 6576133

理论计算性质

• Acid pKa: 15.223832
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.921466
• LogD (pH = 7.4): 2.9435422
• Log P: 2.9438312
• 摩尔折射率: 134.0707 cm^3
• 极化性: 50.612953 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