(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-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}propanoate

• ChemBase编号: 215556
• 分子式: C33H48N2O9
• 平均质量: 616.74222
• 单一同位素质量: 616.33598113
• 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)NCCc1ccc(cc1)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)NCCc1ccc(cc1)O)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)C
• InChI: InChI=1S/C33H48N2O9/c1-19(2)18-26(29(39)34-17-15-22-7-9-23(36)10-8-22)35-27(37)12-13-28(38)40-30-21(4)25-11-6-20(3)24-14-16-32(5)42-31(41-30)33(24,25)44-43-32/h7-10,19-21,24-26,30-31,36H,6,11-18H2,1-5H3,(H,34,39)(H,35,37)/t20-,21-,24+,25+,26+,30-,31-,32+,33-/m1/s1
• InChIKey: DUNUCUVGOJIKIR-SUYVGKOCSA-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-{[2-(4-hydroxyphenyl)ethyl]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-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}propanoate

登记号

• PubChem SID: 164271466
• PubChem CID: 44713158

理论计算性质

• Acid pKa: 9.50403
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 4.9481044
• LogD (pH = 7.4): 4.944763
• Log P: 4.9481473
• 摩尔折射率: 158.9925 cm^3
• 极化性: 63.77896 Å^3
• 极化表面积: 141.65 Å^2
• 可自由旋转的化学键: 12
• 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