(12S,25R)-4-hydroxy-5,20,31-trimethoxy-11,11,26,26-tetramethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3(8),4,6,14,16,19(34),20,22,29,32,35-dodecaene-11,26-diium diiodide

• ChemBase编号: 184258
• 分子式: C39H46I2N2O6
• 平均质量: 892.60128
• 单一同位素质量: 892.1445332
• SMILES: c12Oc3cc4[C@H]([N+](CCc4cc3OC)(C)C)Cc3cc(Oc4ccc(C[C@H]5c(c1CC[N+]5(C)C)cc(c2O)OC)cc4)c(cc3)OC.[I-].[I-]
• Canonical SMILES: COc1cc2CC[N+]([C@H]3c2cc1Oc1c(O)c(OC)cc2c1CC[N+]([C@H]2Cc1ccc(Oc2cc(C3)ccc2OC)cc1)(C)C)(C)C.[I-].[I-]
• InChI: InChI=1S/C39H45N2O6.2HI/c1-40(2)16-14-26-21-34(44-6)36-22-29(26)31(40)19-25-10-13-33(43-5)35(20-25)46-27-11-8-24(9-12-27)18-32-30-23-37(45-7)38(42)39(47-36)28(30)15-17-41(32,3)4;;/h8-13,20-23,31-32H,14-19H2,1-7H3;2*1H/q+1;;/p-1/t31-,32?;;/m1../s1
• InChIKey: QQAFQAXROIGNQH-VQVXGKCJSA-M

名称和登记号

名称

• IUPAC标准名: (12S,25R)-4-hydroxy-5,20,31-trimethoxy-11,11,26,26-tetramethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.2^1^4,^1^7.1^1^9,^2^3.0^3,^8.0^7,^1^2.0^2^9,^3^3]hexatriaconta-1(31),3(8),4,6,14,16,19(34),20,22,29,32,35-dodecaene-11,26-diium diiodide
• IUPAC传统名: (12S,25R)-4-hydroxy-5,20,31-trimethoxy-11,11,26,26-tetramethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.2^1^4,^1^7.1^1^9,^2^3.0^3,^8.0^7,^1^2.0^2^9,^3^3]hexatriaconta-1(31),3(8),4,6,14,16,19(34),20,22,29,32,35-dodecaene-11,26-diium diiodide

登记号

• PubChem SID: 164240168
• PubChem CID: 44659908

理论计算性质

• Acid pKa: 8.942811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9690393
• LogD (pH = 7.4): -1.2720587
• Log P: -1.9923047
• 摩尔折射率: 207.4595 cm^3
• 极化性: 71.23346 Å^3
• 极化表面积: 66.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 2 I-
• 分类: Rare Derivatives of Natural Compounds