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

• ChemBase编号: 209066
• 分子式: C37H53NO10
• 平均质量: 671.81742
• 单一同位素质量: 671.3669469
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(CC(=O)O)C3CC(OCC3)(C)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)OC(=O)C)C
• Canonical SMILES: O=C(NC(C1CCOC(C1)(C)C)CC(=O)O)CCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)OC(=O)C
• InChI: InChI=1S/C37H53NO10/c1-22(39)48-37(16-12-28-26-7-6-24-18-25(40)10-14-35(24,4)27(26)11-15-36(28,37)5)30(41)21-46-33(45)9-8-31(42)38-29(19-32(43)44)23-13-17-47-34(2,3)20-23/h18,23,26-29H,6-17,19-21H2,1-5H3,(H,38,42)(H,43,44)/t23?,26-,27+,28+,29?,35+,36+,37+/m1/s1
• InChIKey: IMGXNHDLBBMAQV-AZOSDGSNSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-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-(2,2-dimethyloxan-4-yl)propanoic acid
• IUPAC传统名: 3-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-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-(2,2-dimethyloxan-4-yl)propanoic acid

登记号

• PubChem SID: 164264976
• PubChem CID: 16402584

理论计算性质

• Acid pKa: 4.2203255
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.302004
• LogD (pH = 7.4): 0.58195066
• Log P: 3.60148
• 摩尔折射率: 174.5274 cm^3
• 极化性: 69.184975 Å^3
• 极化表面积: 162.37 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

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