methyl (1R,2S,5S,8R,14R,17R)-17-hydroxy-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: 304088
• 分子式: C31H50O4
• 平均质量: 486.7263
• 单一同位素质量: 486.37091008
• 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)O
• 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)O)C(=C)C
• InChI: InChI=1S/C31H50O4/c1-19(2)20-10-15-30(26(34)35-7)16-17-31(18-32)21(25(20)30)8-9-23-28(5)13-12-24(33)27(3,4)22(28)11-14-29(23,31)6/h20-25,32-33H,1,8-18H2,2-7H3/t20-,21?,22?,23?,24+,25?,28-,29+,30-,31-/m0/s1
• InChIKey: UEBDDJDCLTYODS-NQZUEBJQSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,2S,5S,8R,14R,17R)-17-hydroxy-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-hydroxy-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: 3,27-Dihydroxy-20(29)-lupen -28-oic acid methyl ester

登记号

• CAS号: 263844-79-7

理论计算性质

• Acid pKa: 19.489433
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.504862
• LogD (pH = 7.4): 5.504862
• Log P: 5.504862
• 摩尔折射率: 139.1693 cm^3
• 极化性: 55.942287 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder