(14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16,18,21(36),22,24,31,34,37-dodecaene

• ChemBase编号: 195371
• 分子式: C37H38N2O6
• 平均质量: 606.70742
• 单一同位素质量: 606.27298695
• SMILES: c12c3[C@@H](N(CCc3cc3c2OCO3)C)Cc2ccc(Oc3cc(C[C@H]4c5cc(O1)c(cc5CCN4C)OC)ccc3OC)cc2
• Canonical SMILES: COc1cc2CCN([C@@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc2c1OCO2)C
• InChI: InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29+/m1/s1
• InChIKey: YVPXVXANRNDGTA-WDYNHAJCSA-N

名称和登记号

名称

• IUPAC标准名: (14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2^1^6,^1^9.1^3,^1^0.1^2^1,^2^5.0^4,^8.0^3^1,^3^5.0^1^4,^3^9]nonatriaconta-1(33),3(39),4(8),9,16,18,21(36),22,24,31,34,37-dodecaene
• IUPAC传统名: (14S,27R)-22,33-dimethoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.2^1^6,^1^9.1^3,^1^0.1^2^1,^2^5.0^4,^8.0^3^1,^3^5.0^1^4,^3^9]nonatriaconta-1(33),3(39),4(8),9,16,18,21(36),22,24,31,34,37-dodecaene

登记号

• PubChem SID: 164251281
• PubChem CID: 10206

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1844261
• LogD (pH = 7.4): 4.7282033
• Log P: 6.4168386
• 摩尔折射率: 172.9551 cm^3
• 极化性: 67.03758 Å^3
• 极化表面积: 61.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: 2 Isomers
• 分类: Genuine Natural Compounds