(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl 3-{[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}propanoate

• ChemBase编号: 212809
• 分子式: C30H41NO10
• 平均质量: 575.64724
• 单一同位素质量: 575.27304652
• SMILES: C123[C@@H]4O[C@H]([C@@H]([C@@H]1CC[C@H]([C@@H]3CC[C@@](O4)(OO2)C)C)C)OC(=O)CCC(=O)NC(C(=O)OCC)Cc1ccc(cc1)O
• Canonical SMILES: CCOC(=O)C(Cc1ccc(cc1)O)NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4C2([C@H]([C@H]1C)CC[C@H]4C)OO3
• InChI: InChI=1S/C30H41NO10/c1-5-36-26(35)23(16-19-7-9-20(32)10-8-19)31-24(33)12-13-25(34)37-27-18(3)22-11-6-17(2)21-14-15-29(4)39-28(38-27)30(21,22)41-40-29/h7-10,17-18,21-23,27-28,32H,5-6,11-16H2,1-4H3,(H,31,33)/t17-,18-,21+,22+,23?,27-,28-,29+,30?/m1/s1
• InChIKey: QBYCKOJRNDGYMX-ZXVYSFGGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,^1^3.0^8,^1^3]hexadecan-10-yl 3-{[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}propanoate
• IUPAC传统名: (1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,^1^3.0^8,^1^3]hexadecan-10-yl 3-{[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}propanoate

登记号

• PubChem SID: 164268719
• PubChem CID: 44666408

理论计算性质

• Acid pKa: 9.502357
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 4.423155
• LogD (pH = 7.4): 4.419801
• Log P: 4.4231977
• 摩尔折射率: 143.3691 cm^3
• 极化性: 57.860004 Å^3
• 极化表面积: 138.85 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds