methyl (1R,9S,11S,14E,15R,17S)-19-[(acetyloxy)methyl]-14-ethylidene-5-hydroxy-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate

• ChemBase编号: 304660
• 分子式: C23H26N2O6
• 平均质量: 426.46234
• 单一同位素质量: 426.17908656
• SMILES: c1c(cc2c(c1)[C@@]13[C@]4(N2)[C@H]2N([C@H](C1)O4)C/C(=C/C)/[C@@H](C2)C3(COC(=O)C)C(=O)OC)O
• Canonical SMILES: COC(=O)C1(COC(=O)C)[C@@H]2C[C@H]3[C@@]45[C@@]1(C[C@H](O4)N3C/C/2=C/C)c1ccc(cc1N5)O
• InChI: InChI=1S/C23H26N2O6/c1-4-13-10-25-18-8-16(13)21(20(28)29-3,11-30-12(2)26)22-9-19(25)31-23(18,22)24-17-7-14(27)5-6-15(17)22/h4-7,16,18-19,24,27H,8-11H2,1-3H3/b13-4-/t16-,18+,19+,21?,22+,23+/m1/s1
• InChIKey: CLKVTWIYTILMIO-ZGKRLRPPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,9S,11S,14E,15R,17S)-19-[(acetyloxy)methyl]-14-ethylidene-5-hydroxy-18-oxa-2,12-diazahexacyclo[9.6.1.1^9,^1^5.0^1,^9.0^3,^8.0^1^2,^1^7]nonadeca-3,5,7-triene-19-carboxylate
• IUPAC传统名: methyl (1R,9S,11S,14E,15R,17S)-19-[(acetyloxy)methyl]-14-ethylidene-5-hydroxy-18-oxa-2,12-diazahexacyclo[9.6.1.1^9,^1^5.0^1,^9.0^3,^8.0^1^2,^1^7]nonadeca-3,5,7-triene-19-carboxylate
• 别名: Rauvoyunine B

登记号

• CAS号: 1414883-82-1

理论计算性质

• Acid pKa: 9.695786
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7033901
• LogD (pH = 7.4): 1.7620622
• Log P: 1.7650743
• 摩尔折射率: 111.7066 cm^3
• 极化性: 43.302517 Å^3
• 极化表面积: 97.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder

产品相关信息

• 纯度: 92.0