2-[2-(4-{2-[(1S,2R,10R,11S,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)acetamido]-3-(1H-indol-3-yl)propanoic acid

• ChemBase编号: 207941
• 分子式: C38H47N3O9
• 平均质量: 689.79448
• 单一同位素质量: 689.3312301
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCC(=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)CC2)O)C
• Canonical SMILES: O=C(NCC(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C38H47N3O9/c1-36-14-11-24(42)18-23(36)7-8-26-27(36)12-15-37(2)28(26)13-16-38(37,49)31(43)21-50-34(46)10-9-32(44)40-20-33(45)41-30(35(47)48)17-22-19-39-29-6-4-3-5-25(22)29/h3-6,18-19,26-28,30,39,49H,7-17,20-21H2,1-2H3,(H,40,44)(H,41,45)(H,47,48)/t26-,27+,28+,30?,36+,37+,38+/m1/s1
• InChIKey: JSQRMXTWGNYVKY-WGNVFXIHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-{2-[(1S,2R,10R,11S,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)acetamido]-3-(1H-indol-3-yl)propanoic acid
• IUPAC传统名: 2-[2-(4-{2-[(1S,2R,10R,11S,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)acetamido]-3-(1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164263851
• PubChem CID: 16401997

理论计算性质

• Acid pKa: 3.9740887
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 1.4288306
• LogD (pH = 7.4): -0.21054249
• Log P: 2.9632056
• 摩尔折射率: 181.6587 cm^3
• 极化性: 72.128685 Å^3
• 极化表面积: 191.96 Å^2
• 可自由旋转的化学键: 13
• 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