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

• ChemBase编号: 209662
• 分子式: C35H51NO10
• 平均质量: 645.78014
• 单一同位素质量: 645.35129684
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(CC(=O)O)C3CC(OCC3)(C)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: O=C(NC(C1CCOC(C1)(C)C)CC(=O)O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C35H51NO10/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/h15,20,23-26,31,38,44H,5-14,16-19H2,1-4H3,(H,36,40)(H,41,42)/t20?,23-,24-,25?,26-,31+,33-,34-,35-/m0/s1
• InChIKey: KOTAEFGETFAPEM-AGXKVFSYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-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-(2,2-dimethyloxan-4-yl)propanoic acid
• IUPAC传统名: 3-(4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-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-(2,2-dimethyloxan-4-yl)propanoic acid

登记号

• PubChem SID: 164265572
• PubChem CID: 16402888

理论计算性质

• Acid pKa: 4.2203255
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 0.55211395
• LogD (pH = 7.4): -1.1679422
• Log P: 1.8515897
• 摩尔折射率: 166.9684 cm^3
• 极化性: 65.99306 Å^3
• 极化表面积: 176.53 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: Rare Derivatives of Natural Compounds