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

• ChemBase编号: 215547
• 分子式: C36H52N2O11
• 平均质量: 688.80488
• 单一同位素质量: 688.35711049
• SMILES: [C@]123[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)N[C@H](C(=O)N[C@H](C(=O)OCC)Cc1ccc(cc1)O)CC(C)C
• Canonical SMILES: CCOC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3)CC(C)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C36H52N2O11/c1-7-44-32(43)28(19-23-9-11-24(39)12-10-23)38-31(42)27(18-20(2)3)37-29(40)14-15-30(41)45-33-22(5)26-13-8-21(4)25-16-17-35(6)47-34(46-33)36(25,26)49-48-35/h9-12,20-22,25-28,33-34,39H,7-8,13-19H2,1-6H3,(H,37,40)(H,38,42)/t21-,22-,25+,26+,27+,28+,33-,34-,35+,36-/m1/s1
• InChIKey: CABHISDNAQUMTE-ZJWNLNDTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,^1^3.0^8,^1^3]hexadecan-10-yl 3-{[(1S)-1-{[(2S)-1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}propanoate
• IUPAC传统名: (1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,^1^3.0^8,^1^3]hexadecan-10-yl 3-{[(1S)-1-{[(2S)-1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}propanoate

登记号

• PubChem SID: 164271457
• PubChem CID: 44713157

理论计算性质

• Acid pKa: 9.501794
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): 5.1407456
• LogD (pH = 7.4): 5.1373887
• Log P: 5.140789
• 摩尔折射率: 174.3401 cm^3
• 极化性: 70.11845 Å^3
• 极化表面积: 167.95 Å^2
• 可自由旋转的化学键: 15
• 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