4-[(5R)-5-[(2R,4S,8R,10R,14S,18R)-14-hydroxy-2,6,6,18-tetramethyl-11-oxo-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-17-yl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylbutan-2-yl acetate

• ChemBase编号: 213948
• 分子式: C35H54O8
• 平均质量: 602.79846
• 单一同位素质量: 602.38186869
• SMILES: C12=CC(=O)[C@H]3[C@@](C2CC[C@]2([C@]1(CCC2[C@]1(OC(OC1CCC(OC(=O)C)(C)C)(C)C)C)O)C)(C[C@@H]1OC(O[C@@H]1C3)(C)C)C
• Canonical SMILES: CC(=O)OC(CCC1OC(O[C@]1(C)C1CC[C@@]2([C@]1(C)CCC1C2=CC(=O)[C@H]2[C@]1(C)C[C@@H]1OC(O[C@@H]1C2)(C)C)O)(C)C)(C)C
• InChI: InChI=1S/C35H54O8/c1-20(36)39-29(2,3)14-13-28-34(10,43-31(6,7)42-28)27-12-16-35(38)22-17-24(37)23-18-25-26(41-30(4,5)40-25)19-32(23,8)21(22)11-15-33(27,35)9/h17,21,23,25-28,38H,11-16,18-19H2,1-10H3/t21?,23-,25+,26-,27?,28?,32+,33+,34+,35+/m0/s1
• InChIKey: YLLWVNGLWTVDBS-XFVLVHGCSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5R)-5-[(2R,4S,8R,10R,14S,18R)-14-hydroxy-2,6,6,18-tetramethyl-11-oxo-5,7-dioxapentacyclo[11.7.0.0^2,^1^0.0^4,^8.0^1^4,^1^8]icos-12-en-17-yl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylbutan-2-yl acetate
• IUPAC传统名: 4-[(5R)-5-[(2R,4S,8R,10R,14S,18R)-14-hydroxy-2,6,6,18-tetramethyl-11-oxo-5,7-dioxapentacyclo[11.7.0.0^2,^1^0.0^4,^8.0^1^4,^1^8]icos-12-en-17-yl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylbutan-2-yl acetate

登记号

• PubChem SID: 164269858
• PubChem CID: 16405236

理论计算性质

• Acid pKa: 13.777001
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.455837
• LogD (pH = 7.4): 4.455837
• Log P: 4.455837
• 摩尔折射率: 162.4413 cm^3
• 极化性: 64.83477 Å^3
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6
• 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