3-(2,2-dimethyloxan-4-yl)-3-(4-{2-[(2R,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)propanoic acid

• ChemBase编号: 212161
• 分子式: C35H49NO10
• 平均质量: 643.76426
• 单一同位素质量: 643.33564677
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(CC(=O)O)C3CC(OCC3)(C)C)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)C(=O)C2)O)C
• Canonical SMILES: O=C(NC(C1CCOC(C1)(C)C)CC(=O)O)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(=O)C1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C35H49NO10/c1-32(2)17-20(11-14-46-32)25(16-29(41)42)36-28(40)7-8-30(43)45-19-27(39)35(44)13-10-24-23-6-5-21-15-22(37)9-12-33(21,3)31(23)26(38)18-34(24,35)4/h15,20,23-25,31,44H,5-14,16-19H2,1-4H3,(H,36,40)(H,41,42)/t20?,23?,24?,25?,31?,33-,34-,35-/m0/s1
• InChIKey: ZXPONUVYXCVYFQ-PKRTZRRCSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-dimethyloxan-4-yl)-3-(4-{2-[(2R,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)propanoic acid
• IUPAC传统名: 3-(2,2-dimethyloxan-4-yl)-3-(4-{2-[(2R,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)propanoic acid

登记号

• PubChem SID: 164268071
• PubChem CID: 16404291

理论计算性质

• Acid pKa: 4.2203255
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): 0.9376282
• LogD (pH = 7.4): -0.78242797
• Log P: 2.237104
• 摩尔折射率: 166.0432 cm^3
• 极化性: 65.45271 Å^3
• 极化表面积: 173.37 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

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