2-(4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-(1H-indol-3-yl)propanoic acid

• ChemBase编号: 209263
• 分子式: C36H44N2O9
• 平均质量: 648.74256
• 单一同位素质量: 648.304681
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)O)Cc3c[nH]c4c3cccc4)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C36H44N2O9/c1-34-13-11-22(39)16-21(34)7-8-24-25-12-14-36(46,35(25,2)17-28(40)32(24)34)29(41)19-47-31(43)10-9-30(42)38-27(33(44)45)15-20-18-37-26-6-4-3-5-23(20)26/h3-6,16,18,24-25,27-28,32,37,40,46H,7-15,17,19H2,1-2H3,(H,38,42)(H,44,45)/t24-,25-,27?,28-,32+,34-,35-,36-/m0/s1
• InChIKey: DJJOTTVFVWNCDS-HGNOMGCCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-(1H-indol-3-yl)propanoic acid
• IUPAC传统名: 2-(4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-(1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164265173
• PubChem CID: 16402687

理论计算性质

• Acid pKa: 3.86363
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 1.1189541
• LogD (pH = 7.4): -0.47228035
• Log P: 2.759724
• 摩尔折射率: 170.4477 cm^3
• 极化性: 67.851944 Å^3
• 极化表面积: 183.09 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

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds