methyl (1R,2S,5S,8R,14R,17R)-17-(acetyloxy)-2-(hydroxymethyl)-1,14,18,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylate

• ChemBase编号: 304030
• 分子式: C33H52O5
• 平均质量: 528.76298
• 单一同位素质量: 528.38147476
• SMILES: C1[C@H](C(C2[C@](C1)(C1[C@@](CC2)([C@]2(C(CC1)C1[C@@](CC2)(CC[C@H]1C(=C)C)C(=O)OC)CO)C)C)(C)C)OC(=O)C
• Canonical SMILES: COC(=O)[C@@]12CC[C@H](C2C2[C@](CC1)(CO)[C@]1(C)CCC3[C@](C1CC2)(C)CC[C@H](C3(C)C)OC(=O)C)C(=C)C
• InChI: InChI=1S/C33H52O5/c1-20(2)22-11-16-32(28(36)37-8)17-18-33(19-34)23(27(22)32)9-10-25-30(6)14-13-26(38-21(3)35)29(4,5)24(30)12-15-31(25,33)7/h22-27,34H,1,9-19H2,2-8H3/t22-,23?,24?,25?,26+,27?,30-,31+,32-,33-/m0/s1
• InChIKey: XQEGNJRCYISSOX-FFXDNQLISA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,2S,5S,8R,14R,17R)-17-(acetyloxy)-2-(hydroxymethyl)-1,14,18,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane-5-carboxylate
• IUPAC传统名: methyl (1R,2S,5S,8R,14R,17R)-17-(acetyloxy)-2-(hydroxymethyl)-1,14,18,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane-5-carboxylate
• 别名: 3-Acetoxy-27-hydroxy-20(29)-lupen -28-oic acid methyl ester

登记号

• CAS号: 263844-80-0

理论计算性质

• Acid pKa: 19.660957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.945987
• LogD (pH = 7.4): 5.945987
• Log P: 5.945987
• 摩尔折射率: 148.3208 cm^3
• 极化性: 59.770008 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Cryst.