(14R)-9,19,20,21,25-pentamethoxy-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-tridecaene; nitric acid

• ChemBase编号: 186624
• 分子式: C38H41N3O10
• 平均质量: 699.74624
• 单一同位素质量: 699.27919453
• SMILES: c12c3c(c(c(c1CCN([C@@H]2Cc1cc(Oc2ccc(CC4=NCCc5c4cc(O3)c(c5)OC)cc2)c(cc1)OC)C)OC)OC)OC.[N+](=O)([O-])O
• Canonical SMILES: [O-][N+](=O)O.COc1ccc2cc1Oc1ccc(cc1)CC1=NCCc3c1cc(Oc1c4[C@@H](C2)N(C)CCc4c(c(c1OC)OC)OC)c(OC)c3
• InChI: InChI=1S/C38H40N2O7.HNO3/c1-40-16-14-26-34-29(40)18-23-9-12-30(41-2)32(19-23)46-25-10-7-22(8-11-25)17-28-27-21-33(31(42-3)20-24(27)13-15-39-28)47-36(34)38(45-6)37(44-5)35(26)43-4;2-1(3)4/h7-12,19-21,29H,13-18H2,1-6H3;(H,2,3,4)/t29-;/m1./s1
• InChIKey: FOMAMDYXSQTBTP-XXIQNXCHSA-N

名称和登记号

名称

• IUPAC标准名: (14R)-9,19,20,21,25-pentamethoxy-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-tridecaene; nitric acid
• IUPAC传统名: (14R)-9,19,20,21,25-pentamethoxy-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-tridecaene; acid, nitric

登记号

• PubChem SID: 164242534
• PubChem CID: 52993471

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.203975
• LogD (pH = 7.4): 5.254062
• Log P: 5.934618
• 摩尔折射率: 181.0758 cm^3
• 极化性: 69.55809 Å^3
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: HNO3
• 分类: Genuine Natural Compounds