2-(4-{2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-methylbutanoic acid

• ChemBase编号: 209232
• 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(C)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)C(=O)C2)O)C
• Canonical SMILES: O=C(NC(C(=O)O)C(C)C)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C30H41NO9/c1-16(2)26(27(37)38)31-23(35)7-8-24(36)40-15-22(34)30(39)12-10-20-19-6-5-17-13-18(32)9-11-28(17,3)25(19)21(33)14-29(20,30)4/h13,16,19-20,25-26,39H,5-12,14-15H2,1-4H3,(H,31,35)(H,37,38)/t19-,20-,25+,26?,28-,29-,30-/m0/s1
• InChIKey: DVUSJQMNNVHDRK-NOJNMVDKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[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,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[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: 164265142
• PubChem CID: 16402673

理论计算性质

• Acid pKa: 3.7589414
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.53578
• LogD (pH = 7.4): -1.0031179
• Log P: 2.277645
• 摩尔折射率: 142.8126 cm^3
• 极化性: 56.28481 Å^3
• 极化表面积: 164.14 Å^2
• 可自由旋转的化学键: 10
• 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