(10S)-14-{[4-(furan-2-yl)butan-2-yl]amino}-3,4,5-trimethoxy-10-(methylamino)tricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one

• ChemBase编号: 186098
• 分子式: C28H34N2O5
• 平均质量: 478.57996
• 单一同位素质量: 478.2467722
• SMILES: c12c(cc(=O)c(cc2)NC(CCc2occc2)C)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)NC(CCc1ccco1)C)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C28H34N2O5/c1-17(8-10-19-7-6-14-35-19)30-23-13-11-20-21(16-24(23)31)22(29-2)12-9-18-15-25(32-3)27(33-4)28(34-5)26(18)20/h6-7,11,13-17,22,29H,8-10,12H2,1-5H3,(H,30,31)/t17?,22-/m0/s1
• InChIKey: YJTLNOGAEPUTRY-UGNFMNBCSA-N

名称和登记号

名称

• IUPAC标准名: (10S)-14-{[4-(furan-2-yl)butan-2-yl]amino}-3,4,5-trimethoxy-10-(methylamino)tricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one
• IUPAC传统名: (10S)-14-{[4-(furan-2-yl)butan-2-yl]amino}-3,4,5-trimethoxy-10-(methylamino)tricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one

登记号

• PubChem SID: 164242008
• PubChem CID: 16396468

理论计算性质

• Acid pKa: 17.079607
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.32665747
• LogD (pH = 7.4): 1.2849702
• Log P: 3.5369117
• 摩尔折射率: 139.3196 cm^3
• 极化性: 52.437572 Å^3
• 极化表面积: 81.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds