2-(4-{2-[(2R,10S,14R,15S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase编号: 212382
• 分子式: C36H42N2O10
• 平均质量: 662.72608
• 单一同位素质量: 662.28394555
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)O)Cc3c4c([nH]c3)ccc(c4)O)(CCC1[C@H]1C([C@@]3(C(=CC(=O)C=C3)CC1)C)C(C2)O)O)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(O)C1[C@H]2CCC2=CC(=O)C=C[C@]12C
• InChI: InChI=1S/C36H42N2O10/c1-34-11-9-22(40)14-20(34)3-5-23-25-10-12-36(47,35(25,2)16-28(41)32(23)34)29(42)18-48-31(44)8-7-30(43)38-27(33(45)46)13-19-17-37-26-6-4-21(39)15-24(19)26/h4,6,9,11,14-15,17,23,25,27-28,32,37,39,41,47H,3,5,7-8,10,12-13,16,18H2,1-2H3,(H,38,43)(H,45,46)/t23-,25?,27?,28?,32?,34-,35-,36-/m0/s1
• InChIKey: OIFUSWZLCJYPAZ-BQRXLFHOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[(2R,10S,14R,15S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC传统名: 2-(4-{2-[(2R,10S,14R,15S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164268292
• PubChem CID: 16404428

理论计算性质

• Acid pKa: 3.6481025
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): 0.6050121
• LogD (pH = 7.4): -0.87466156
• Log P: 2.453982
• 摩尔折射率: 173.5219 cm^3
• 极化性: 68.238174 Å^3
• 极化表面积: 203.32 Å^2
• 可自由旋转的化学键: 11
• 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