(10S)-3,4,5-trimethoxy-10-(methylamino)-14-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}tricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one

• ChemBase编号: 182352
• 分子式: C30H40N2O4
• 平均质量: 492.6496
• 单一同位素质量: 492.29880777
• SMILES: c12c(cc(=O)c(N3C4CC(C3)(CC(C4)(C)C)C)cc2)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)N1CC3(CC1CC(C3)(C)C)C)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C30H40N2O4/c1-29(2)14-19-15-30(3,16-29)17-32(19)23-11-9-20-21(13-24(23)33)22(31-4)10-8-18-12-25(34-5)27(35-6)28(36-7)26(18)20/h9,11-13,19,22,31H,8,10,14-17H2,1-7H3/t19?,22-,30?/m0/s1
• InChIKey: CTNUAEJOVUZVNR-JLMMNGPTSA-N

名称和登记号

名称

• IUPAC标准名: (10S)-3,4,5-trimethoxy-10-(methylamino)-14-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}tricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one
• IUPAC传统名: (10S)-3,4,5-trimethoxy-10-(methylamino)-14-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}tricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one

登记号

• PubChem SID: 164238262
• PubChem CID: 16395425

理论计算性质

• Acid pKa: 17.075977
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.051364042
• LogD (pH = 7.4): 2.0247402
• Log P: 4.3525515
• 摩尔折射率: 146.257 cm^3
• 极化性: 55.6484 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

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