(14R)-9,20,21,25-tetramethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3,5,8(34),9,11,18,20,22(33),24,26,31,35-tridecaen-19-ol

• ChemBase编号: 186350
• 分子式: C37H38N2O7
• 平均质量: 622.70682
• 单一同位素质量: 622.26790157
• SMILES: c12c3c(c(c(c1CCN([C@@H]2Cc1cc(Oc2ccc(CC4=NCCc5c4cc(O3)c(c5)OC)cc2)c(cc1)OC)C)O)OC)OC
• Canonical SMILES: COc1c(OC)c2Oc3cc4C(=NCCc4cc3OC)Cc3ccc(Oc4cc(C[C@@H]5c2c(c1O)CCN5C)ccc4OC)cc3
• InChI: InChI=1S/C37H38N2O7/c1-39-15-13-25-33-28(39)17-22-8-11-29(41-2)31(18-22)45-24-9-6-21(7-10-24)16-27-26-20-32(30(42-3)19-23(26)12-14-38-27)46-35(33)37(44-5)36(43-4)34(25)40/h6-11,18-20,28,40H,12-17H2,1-5H3/t28-/m1/s1
• InChIKey: CLDCTFPNFRITPI-MUUNZHRXSA-N

名称和登记号

名称

• IUPAC标准名: (14R)-9,20,21,25-tetramethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^3,^6.1^8,^1^2.1^1^4,^1^8.0^2^7,^3^1.0^2^2,^3^3]hexatriaconta-1(30),3,5,8(34),9,11,18,20,22(33),24,26,31,35-tridecaen-19-ol
• IUPAC传统名: (14R)-9,20,21,25-tetramethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^3,^6.1^8,^1^2.1^1^4,^1^8.0^2^7,^3^1.0^2^2,^3^3]hexatriaconta-1(30),3,5,8(34),9,11,18,20,22(33),24,26,31,35-tridecaen-19-ol

登记号

• PubChem SID: 164242260
• PubChem CID: 16396557

理论计算性质

• Acid pKa: 10.30359
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.813388
• LogD (pH = 7.4): 5.5760303
• Log P: 5.788724
• 摩尔折射率: 176.5935 cm^3
• 极化性: 67.64529 Å^3
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds