(2-{20-[2-(dimethylamino)ethyl]-4,12,13,14,18-pentamethoxy-2,16-dioxapentacyclo[22.2.2.13,7.117,21.010,15]triaconta-1(26),3,5,7(30),8,10,12,14,17(29),18,20,22,24,27-tetradecaen-11-yl}ethyl)dimethylamine

• ChemBase编号: 183542
• 分子式: C41H48N2O7
• 平均质量: 680.82902
• 单一同位素质量: 680.34615189
• SMILES: c12c(c(c(c(c2/C=C\c2cc(Oc3ccc(/C=C\c4c(cc(c(O1)c4)OC)CCN(C)C)cc3)c(cc2)OC)CCN(C)C)OC)OC)OC
• Canonical SMILES: COc1c(OC)c2Oc3cc(/C=C\c4ccc(Oc5cc(/C=C\c2c(c1OC)CCN(C)C)ccc5OC)cc4)c(cc3OC)CCN(C)C
• InChI: InChI=1S/C41H48N2O7/c1-42(2)22-20-30-25-35(45-6)37-26-29(30)15-10-27-11-16-31(17-12-27)49-36-24-28(14-19-34(36)44-5)13-18-32-33(21-23-43(3)4)38(46-7)40(47-8)41(48-9)39(32)50-37/h10-19,24-26H,20-23H2,1-9H3/b15-10-,18-13-
• InChIKey: ZMVLERJQWHZABW-NMCJNXKNSA-N

名称和登记号

名称

• IUPAC标准名: (2-{20-[2-(dimethylamino)ethyl]-4,12,13,14,18-pentamethoxy-2,16-dioxapentacyclo[22.2.2.1^3,^7.1^1^7,^2^1.0^1^0,^1^5]triaconta-1(26),3,5,7(30),8,10,12,14,17(29),18,20,22,24,27-tetradecaen-11-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{20-[2-(dimethylamino)ethyl]-4,12,13,14,18-pentamethoxy-2,16-dioxapentacyclo[22.2.2.1^3,^7.1^1^7,^2^1.0^1^0,^1^5]triaconta-1(26),3,5,7(30),8,10,12,14,17(29),18,20,22,24,27-tetradecaen-11-yl}ethyl)dimethylamine

登记号

• PubChem SID: 164239452
• PubChem CID: 4361536

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0481591
• LogD (pH = 7.4): 4.2939167
• Log P: 7.352016
• 摩尔折射率: 202.3026 cm^3
• 极化性: 77.25677 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds