methyl 4-[(2S,5R,15R,16S)-5-hydroxy-16-methoxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-1(17)-en-14-yl]pentanoate

• ChemBase编号: 182540
• 分子式: C26H42O4
• 平均质量: 418.60928
• 单一同位素质量: 418.30830982
• SMILES: C12=C[C@@H]([C@]3(C(C2CCC2[C@@]1(CC[C@H](C2)O)C)CCC3C(CCC(=O)OC)C)C)OC
• Canonical SMILES: CO[C@H]1C=C2C(C3[C@@]1(C)C(CC3)C(CCC(=O)OC)C)CCC1[C@]2(C)CC[C@H](C1)O
• InChI: InChI=1S/C26H42O4/c1-16(6-11-24(28)30-5)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,2)22(19)15-23(29-4)26(20,21)3/h15-21,23,27H,6-14H2,1-5H3/t16?,17?,18-,19?,20?,21?,23+,25+,26-/m1/s1
• InChIKey: PKKAVGRGAYJIIP-UAUXMNEQSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(2S,5R,15R,16S)-5-hydroxy-16-methoxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-1(17)-en-14-yl]pentanoate
• IUPAC传统名: methyl 4-[(2S,5R,15R,16S)-5-hydroxy-16-methoxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-1(17)-en-14-yl]pentanoate

登记号

• PubChem SID: 164238450
• PubChem CID: 16395471

理论计算性质

• Acid pKa: 18.361393
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.330608
• LogD (pH = 7.4): 4.330608
• Log P: 4.330608
• 摩尔折射率: 119.4131 cm^3
• 极化性: 47.533886 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds