3-methyl-2-[4-(4-oxo-4-{[(4S,5R,12S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy}butanamido)butanamido]pentanoic acid

• ChemBase编号: 214232
• 分子式: C29H46N2O10
• 平均质量: 582.68294
• 单一同位素质量: 582.31524568
• SMILES: C123[C@H]4OC(C(C1CC[C@H]([C@@H]3CCC(O4)(OO2)C)C)C)OC(=O)CCC(=O)NCCCC(=O)NC(C(=O)O)C(CC)C
• Canonical SMILES: CCC(C(C(=O)O)NC(=O)CCCNC(=O)CCC(=O)OC1O[C@H]2OC3(C)CC[C@@H]4C2(C(C1C)CC[C@H]4C)OO3)C
• InChI: InChI=1S/C29H46N2O10/c1-6-16(2)24(25(35)36)31-22(33)8-7-15-30-21(32)11-12-23(34)37-26-18(4)20-10-9-17(3)19-13-14-28(5)39-27(38-26)29(19,20)41-40-28/h16-20,24,26-27H,6-15H2,1-5H3,(H,30,32)(H,31,33)(H,35,36)/t16?,17-,18?,19+,20?,24?,26?,27+,28?,29?/m1/s1
• InChIKey: MKLSGYFZQOELAG-GCLPMJKTSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-[4-(4-oxo-4-{[(4S,5R,12S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,^1^3.0^8,^1^3]hexadecan-10-yl]oxy}butanamido)butanamido]pentanoic acid
• IUPAC传统名: 3-methyl-2-[4-(4-oxo-4-{[(4S,5R,12S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,^1^3.0^8,^1^3]hexadecan-10-yl]oxy}butanamido)butanamido]pentanoic acid

登记号

• PubChem SID: 164270142
• PubChem CID: 16405308

理论计算性质

• Acid pKa: 3.9360259
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): 1.749175
• LogD (pH = 7.4): 0.12557018
• Log P: 3.3201892
• 摩尔折射率: 143.106 cm^3
• 极化性: 57.886726 Å^3
• 极化表面积: 158.72 Å^2
• 可自由旋转的化学键: 13
• 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