N-[(10S)-3,4,5-trimethoxy-14-{methyl[2-(pyridin-2-yl)ethyl]amino}-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

• ChemBase编号: 189908
• 分子式: C29H33N3O5
• 平均质量: 503.58942
• 单一同位素质量: 503.24202117
• SMILES: c12c(cc(=O)c(cc2)N(CCc2ncccc2)C)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)N(CCc2ccccn2)C)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C29H33N3O5/c1-18(33)31-23-11-9-19-16-26(35-3)28(36-4)29(37-5)27(19)21-10-12-24(25(34)17-22(21)23)32(2)15-13-20-8-6-7-14-30-20/h6-8,10,12,14,16-17,23H,9,11,13,15H2,1-5H3,(H,31,33)/t23-/m0/s1
• InChIKey: MTDVXTJVHBINEO-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-3,4,5-trimethoxy-14-{methyl[2-(pyridin-2-yl)ethyl]amino}-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)-3,4,5-trimethoxy-14-{methyl[2-(pyridin-2-yl)ethyl]amino}-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: 164245818
• PubChem CID: 16397387

理论计算性质

• Acid pKa: 15.081219
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.221449
• LogD (pH = 7.4): 2.3509939
• Log P: 2.3528938
• 摩尔折射率: 144.9841 cm^3
• 极化性: 54.434967 Å^3
• 极化表面积: 89.99 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

• 简要说明: Conformers
• 分类: Rare Derivatives of Natural Compounds