2-[2-(4-{2-[(2R,14R,15S)-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-methylbutanamido]-3-(1H-indol-3-yl)propanoic acid

• ChemBase编号: 212068
• 分子式: C41H53N3O10
• 平均质量: 747.87362
• 单一同位素质量: 747.37309491
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)NC(C(=O)O)Cc3c[nH]c4c3cccc4)C(C)C)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)C(C2)O)O)C
• Canonical SMILES: O=C(NC(C(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2)C(C)C)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(O)C1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C41H53N3O10/c1-22(2)36(37(50)43-30(38(51)52)17-23-20-42-29-8-6-5-7-26(23)29)44-33(48)11-12-34(49)54-21-32(47)41(53)16-14-28-27-10-9-24-18-25(45)13-15-39(24,3)35(27)31(46)19-40(28,41)4/h5-8,18,20,22,27-28,30-31,35-36,42,46,53H,9-17,19,21H2,1-4H3,(H,43,50)(H,44,48)(H,51,52)/t27?,28?,30?,31?,35?,36?,39-,40-,41-/m0/s1
• InChIKey: WCZQHCTZWXAWQV-XSQBKIOCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-{2-[(2R,14R,15S)-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-methylbutanamido]-3-(1H-indol-3-yl)propanoic acid
• IUPAC传统名: 2-[2-(4-{2-[(2R,14R,15S)-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-methylbutanamido]-3-(1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164267978
• PubChem CID: 16404231

理论计算性质

• Acid pKa: 4.100192
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): 1.6971385
• LogD (pH = 7.4): 0.011874175
• Log P: 3.1107001
• 摩尔折射率: 196.7407 cm^3
• 极化性: 78.2812 Å^3
• 极化表面积: 212.19 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

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