(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)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}propanoate

• ChemBase编号: 215562
• 分子式: C37H51N3O10
• 平均质量: 697.81494
• 单一同位素质量: 697.35744485
• 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)OC)Cc1c[nH]c2c1cccc2)CC(C)C
• Canonical SMILES: COC(=O)[C@H](Cc1c[nH]c2c1cccc2)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/C37H51N3O10/c1-20(2)17-28(32(43)40-29(33(44)45-6)18-23-19-38-27-10-8-7-9-24(23)27)39-30(41)13-14-31(42)46-34-22(4)26-12-11-21(3)25-15-16-36(5)48-35(47-34)37(25,26)50-49-36/h7-10,19-22,25-26,28-29,34-35,38H,11-18H2,1-6H3,(H,39,41)(H,40,43)/t21-,22-,25+,26+,28+,29+,34-,35-,36+,37-/m1/s1
• InChIKey: BVCUPTBAAAJJEE-NPQJPQBTSA-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)-3-(1H-indol-3-yl)-1-methoxy-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)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}propanoate

登记号

• PubChem SID: 164271472
• PubChem CID: 44713159

理论计算性质

• Acid pKa: 11.981328
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 5.186308
• LogD (pH = 7.4): 5.1862984
• Log P: 5.1863084
• 摩尔折射率: 178.6971 cm^3
• 极化性: 72.802345 Å^3
• 极化表面积: 163.51 Å^2
• 可自由旋转的化学键: 14
• 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