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

• ChemBase编号: 211221
• 分子式: C42H55N3O9
• 平均质量: 745.9008
• 单一同位素质量: 745.39383036
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCCCCC(=O)NC(C(=O)O)Cc3c[nH]c4c3cccc4)(CCC1[C@H]1C([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CCC1[C@H]2CCC2=CC(=O)CC[C@]12C)NCCCCCC(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C42H55N3O9/c1-40-18-15-28(46)23-27(40)11-12-30-31(40)16-19-41(2)32(30)17-20-42(41,53)35(47)25-54-38(50)14-13-36(48)43-21-7-3-4-10-37(49)45-34(39(51)52)22-26-24-44-33-9-6-5-8-29(26)33/h5-6,8-9,23-24,30-32,34,44,53H,3-4,7,10-22,25H2,1-2H3,(H,43,48)(H,45,49)(H,51,52)/t30-,31?,32?,34?,40+,41+,42+/m1/s1
• InChIKey: PYMRPIRPJGSGSS-XKTRRXQWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(4-{2-[(2R,10R,14R,15S)-14-hydroxy-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)hexanamido]-3-(1H-indol-3-yl)propanoic acid
• IUPAC传统名: 2-[6-(4-{2-[(2R,10R,14R,15S)-14-hydroxy-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)hexanamido]-3-(1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164267131
• PubChem CID: 16403735

理论计算性质

• Acid pKa: 4.1887197
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 3.0486405
• LogD (pH = 7.4): 1.3369081
• Log P: 4.378017
• 摩尔折射率: 200.3151 cm^3
• 极化性: 79.47484 Å^3
• 极化表面积: 191.96 Å^2
• 可自由旋转的化学键: 17
• 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