2-(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)pentanedioic acid

• ChemBase编号: 210743
• 分子式: C32H43NO11
• 平均质量: 617.68392
• 单一同位素质量: 617.2836112
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)O)CCC(=O)O)(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(C(=O)O)CCC(=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/C32H43NO11/c1-18(34)44-32(25(36)17-43-28(40)9-7-26(37)33-24(29(41)42)6-8-27(38)39)15-12-23-21-5-4-19-16-20(35)10-13-30(19,2)22(21)11-14-31(23,32)3/h16,21-24H,4-15,17H2,1-3H3,(H,33,37)(H,38,39)(H,41,42)/t21-,22+,23+,24?,30+,31+,32+/m1/s1
• InChIKey: HXHXMVZFFWPRSC-GBZGHWGYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(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)pentanedioic acid
• IUPAC传统名: 2-(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)pentanedioic acid

登记号

• PubChem SID: 164266653
• PubChem CID: 16403467

理论计算性质

• Acid pKa: 3.2794855
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -1.2594318
• LogD (pH = 7.4): -4.1927633
• Log P: 2.401375
• 摩尔折射率: 153.0916 cm^3
• 极化性: 60.635757 Å^3
• 极化表面积: 190.44 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

• 分类: Derivatives & analogs of Natural Compounds