(1S,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-3,5,8(34),9,11,18,20,22(33),24(32),25,27(31),35-dodecaene

• ChemBase编号: 186322
• 分子式: C38H42N2O7
• 平均质量: 638.74928
• 单一同位素质量: 638.29920169
• SMILES: c12c3c(c(c(c1CCN([C@@H]2Cc1cc(Oc2ccc(C[C@H]4c5cc(O3)c(cc5CCN4)OC)cc2)c(cc1)OC)C)OC)OC)OC
• Canonical SMILES: COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1NCCc3c1cc(Oc1c4[C@@H](C2)N(C)CCc4c(c(c1OC)OC)OC)c(OC)c3
• InChI: InChI=1S/C38H42N2O7/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/h7-12,19-21,28-29,39H,13-18H2,1-6H3/t28-,29+/m0/s1
• InChIKey: JFOOZQIJNIJCOW-URLMMPGGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,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-3,5,8(34),9,11,18,20,22(33),24(32),25,27(31),35-dodecaene
• IUPAC传统名: (1S,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-3,5,8(34),9,11,18,20,22(33),24(32),25,27(31),35-dodecaene

登记号

• PubChem SID: 164242232
• PubChem CID: 16396549

理论计算性质

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.37895167
• LogD (pH = 7.4): 3.433571
• Log P: 5.9375434
• 摩尔折射率: 181.2831 cm^3
• 极化性: 70.288605 Å^3
• 极化表面积: 79.88 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

• 简要说明: Diastereomers
• 分类: Rare Genuine Natural Compounds