3-hydroxy-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-(3-nitrophenyl)propanoic acid

• ChemBase编号: 212260
• 分子式: C40H53N3O12
• 平均质量: 767.86172
• 单一同位素质量: 767.36292415
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCCCCC(=O)NC(C(=O)O)C(c3cc([N+](=O)[O-])ccc3)O)(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(c1cccc(c1)[N+](=O)[O-])O)C(=O)O
• InChI: InChI=1S/C40H53N3O12/c1-38-17-14-27(44)22-25(38)10-11-28-29(38)15-18-39(2)30(28)16-19-40(39,52)31(45)23-55-34(48)13-12-32(46)41-20-5-3-4-9-33(47)42-35(37(50)51)36(49)24-7-6-8-26(21-24)43(53)54/h6-8,21-22,28-30,35-36,49,52H,3-5,9-20,23H2,1-2H3,(H,41,46)(H,42,47)(H,50,51)/t28-,29?,30?,35?,36?,38+,39+,40+/m1/s1
• InChIKey: TVABWOPTIIOALB-DAWIBGLDSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-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-(3-nitrophenyl)propanoic acid
• IUPAC传统名: 3-hydroxy-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-(3-nitrophenyl)propanoic acid

登记号

• PubChem SID: 164268170
• PubChem CID: 16404353

理论计算性质

• Acid pKa: 3.1657956
• 质子受体: 11
• 质子供体: 5
• LogD (pH = 5.5): 0.9908368
• LogD (pH = 7.4): -0.15104039
• Log P: 3.300243
• 摩尔折射率: 197.7608 cm^3
• 极化性: 76.90355 Å^3
• 极化表面积: 242.22 Å^2
• 可自由旋转的化学键: 18
• 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