(1S,14S)-6,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3,5,7(36),9,11,18,20,22(33),24,26,31,34-dodecaen-19-ol hydroiodide

• ChemBase编号: 199003
• 分子式: C38H43IN2O7
• 平均质量: 766.66169
• 单一同位素质量: 766.21149973
• SMILES: c12c3c(c(c(c1CCN([C@H]2Cc1ccc(Oc2cc(C[C@H]4c5cc(O3)c(cc5CCN4C)OC)ccc2OC)cc1)C)O)OC)OC.I
• Canonical SMILES: COc1cc2CCN([C@@H]3c2cc1Oc1c2[C@H](Cc4ccc(Oc5cc(C3)ccc5OC)cc4)N(C)CCc2c(c(c1OC)OC)O)C.I
• InChI: InChI=1S/C38H42N2O7.HI/c1-39-15-13-24-20-31(43-4)33-21-27(24)28(39)18-23-9-12-30(42-3)32(19-23)46-25-10-7-22(8-11-25)17-29-34-26(14-16-40(29)2)35(41)37(44-5)38(45-6)36(34)47-33;/h7-12,19-21,28-29,41H,13-18H2,1-6H3;1H/t28-,29-;/m0./s1
• InChIKey: OHYKNYCOPQKPPW-OCPPCWRMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,14S)-6,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^9,^1^2.1^3,^7.1^1^4,^1^8.0^2^7,^3^1.0^2^2,^3^3]hexatriaconta-3,5,7(36),9,11,18,20,22(33),24,26,31,34-dodecaen-19-ol hydroiodide
• IUPAC传统名: (1S,14S)-6,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^9,^1^2.1^3,^7.1^1^4,^1^8.0^2^7,^3^1.0^2^2,^3^3]hexatriaconta-3,5,7(36),9,11,18,20,22(33),24,26,31,34-dodecaen-19-ol hydroiodide

登记号

• PubChem SID: 164254913
• PubChem CID: 52993860

理论计算性质

• Acid pKa: 10.308538
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5736432
• LogD (pH = 7.4): 4.946451
• Log P: 6.1746974
• 摩尔折射率: 182.0955 cm^3
• 极化性: 70.216606 Å^3
• 极化表面积: 82.09 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

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