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

• ChemBase编号: 209205
• 分子式: C29H43NO7
• 平均质量: 517.65422
• 单一同位素质量: 517.30395272
• SMILES: [C@@]12(C(=CC(=O)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CCC1OC(=O)CCC(=O)NCC(C(C(=O)O)O)(C)C)C)C
• Canonical SMILES: O=C(NCC(C(C(=O)O)O)(C)C)CCC(=O)OC1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C29H43NO7/c1-27(2,25(34)26(35)36)16-30-23(32)9-10-24(33)37-22-8-7-20-19-6-5-17-15-18(31)11-13-28(17,3)21(19)12-14-29(20,22)4/h15,19-22,25,34H,5-14,16H2,1-4H3,(H,30,32)(H,35,36)/t19-,20-,21-,22?,25?,28-,29-/m0/s1
• InChIKey: DJELLPCXWOFHAT-SGPCYSEKSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(1S,2R,10R,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)-2-hydroxy-3,3-dimethylbutanoic acid
• IUPAC传统名: 4-(4-{[(1S,2R,10R,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)-2-hydroxy-3,3-dimethylbutanoic acid

登记号

• PubChem SID: 164265115
• PubChem CID: 16402659

理论计算性质

• Acid pKa: 3.6618085
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.2438878
• LogD (pH = 7.4): -0.24085388
• Log P: 3.0796173
• 摩尔折射率: 136.9404 cm^3
• 极化性: 54.21856 Å^3
• 极化表面积: 130.0 Å^2
• 可自由旋转的化学键: 9
• 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