(2R)-2-[(2S)-4-methyl-2-(4-oxo-4-{[(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]oxy}butanamido)pentanamido]-3-sulfanylpropanoic acid

• ChemBase编号: 215915
• 分子式: C28H44N2O10S
• 平均质量: 600.72136
• 单一同位素质量: 600.27166662
• 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)O)CS)CC(C)C
• Canonical SMILES: SC[C@@H](C(=O)O)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
• InChI: InChI=1S/C28H44N2O10S/c1-14(2)12-19(23(33)30-20(13-41)24(34)35)29-21(31)8-9-22(32)36-25-16(4)18-7-6-15(3)17-10-11-27(5)38-26(37-25)28(17,18)40-39-27/h14-20,25-26,41H,6-13H2,1-5H3,(H,29,31)(H,30,33)(H,34,35)/t15-,16-,17+,18+,19+,20+,25-,26-,27+,28-/m1/s1
• InChIKey: WOSYRGZUEPPFDW-CQFMBXSDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[(2S)-4-methyl-2-(4-oxo-4-{[(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]oxy}butanamido)pentanamido]-3-sulfanylpropanoic acid
• IUPAC传统名: (2R)-2-[(2S)-4-methyl-2-(4-oxo-4-{[(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]oxy}butanamido)pentanamido]-3-sulfanylpropanoic acid

登记号

• PubChem SID: 164271825
• PubChem CID: 44713164

理论计算性质

• Acid pKa: 3.9841013
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 1.8091139
• LogD (pH = 7.4): 0.16486278
• Log P: 3.3338778
• 摩尔折射率: 145.9488 cm^3
• 极化性: 59.121353 Å^3
• 极化表面积: 158.72 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