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)propanoic acid

• ChemBase编号: 210740
• 分子式: C30H41NO9
• 平均质量: 559.64784
• 单一同位素质量: 559.2781319
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)O)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
• InChI: InChI=1S/C30H41NO9/c1-17(27(37)38)31-25(35)7-8-26(36)39-16-24(34)30(40-18(2)32)14-11-23-21-6-5-19-15-20(33)9-12-28(19,3)22(21)10-13-29(23,30)4/h15,17,21-23H,5-14,16H2,1-4H3,(H,31,35)(H,37,38)/t17?,21-,22+,23+,28+,29+,30+/m1/s1
• InChIKey: MFOLAQXDHNHVHI-WYMBHWGHSA-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)propanoic 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)propanoic acid

登记号

• PubChem SID: 164266650
• PubChem CID: 16403464

理论计算性质

• Acid pKa: 3.58687
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.8465023
• LogD (pH = 7.4): -0.5930508
• Log P: 2.754526
• 摩尔折射率: 142.3012 cm^3
• 极化性: 56.354134 Å^3
• 极化表面积: 153.14 Å^2
• 可自由旋转的化学键: 11
• 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