(1R,2R,5R,8R,9R,10R,13R,14R,17S,19R)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl 3,4-dihydroxybenzoate

• ChemBase编号: 304965
• 分子式: C37H54O4
• 平均质量: 562.82226
• 单一同位素质量: 562.40221021
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@@H]1[C@](CC2)(C)CC[C@H]1C(=C)C)C)C)C)(C)C)OC(=O)c1cc(c(cc1)O)O
• Canonical SMILES: O=C(c1ccc(c(c1)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C
• InChI: InChI=1S/C37H54O4/c1-22(2)24-13-16-34(5)19-20-36(7)25(31(24)34)10-12-29-35(6)17-15-30(33(3,4)28(35)14-18-37(29,36)8)41-32(40)23-9-11-26(38)27(39)21-23/h9,11,21,24-25,28-31,38-39H,1,10,12-20H2,2-8H3/t24-,25+,28-,29+,30-,31+,34+,35-,36+,37+/m0/s1
• InChIKey: RLNHEXTWRDXJRW-CAFGHCHISA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,5R,8R,9R,10R,13R,14R,17S,19R)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-17-yl 3,4-dihydroxybenzoate
• IUPAC传统名: (1R,2R,5R,8R,9R,10R,13R,14R,17S,19R)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-17-yl 3,4-dihydroxybenzoate
• 别名: Lupeol 3,4-dihydroxybenzoate 3-O-(3,4-Dihydroxybenzoyl)lupeol; BBP01323

理论计算性质

• Acid pKa: 8.557957
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 9.335838
• LogD (pH = 7.4): 9.307258
• Log P: 9.336216
• 摩尔折射率: 164.6921 cm^3
• 极化性: 65.490776 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