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)-3-methylbutanoic acid

• ChemBase编号: 209187
• 分子式: C32H45NO9
• 平均质量: 587.701
• 单一同位素质量: 587.30943203
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)O)C(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(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)CCC(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C32H45NO9/c1-18(2)28(29(39)40)33-26(37)8-9-27(38)41-17-25(36)32(42-19(3)34)15-12-24-22-7-6-20-16-21(35)10-13-30(20,4)23(22)11-14-31(24,32)5/h16,18,22-24,28H,6-15,17H2,1-5H3,(H,33,37)(H,39,40)/t22-,23+,24+,28?,30+,31+,32+/m1/s1
• InChIKey: YYLYQOFMNOOCCN-UOIZXRPHSA-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)-3-methylbutanoic 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)-3-methylbutanoic acid

登记号

• PubChem SID: 164265097
• PubChem CID: 16402649

理论计算性质

• Acid pKa: 3.7589414
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.900156
• LogD (pH = 7.4): 0.36126083
• Log P: 3.642021
• 摩尔折射率: 151.2968 cm^3
• 极化性: 60.01454 Å^3
• 极化表面积: 153.14 Å^2
• 可自由旋转的化学键: 12
• 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