(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 (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

• ChemBase编号: 304973
• 分子式: C39H56O4
• 平均质量: 588.85954
• 单一同位素质量: 588.41786027
• 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)/C=C/c1cc(c(cc1)O)O
• Canonical SMILES: O=C(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)/C=C/c1ccc(c(c1)O)O
• InChI: InChI=1S/C39H56O4/c1-24(2)26-15-18-36(5)21-22-38(7)27(34(26)36)11-13-31-37(6)19-17-32(35(3,4)30(37)16-20-39(31,38)8)43-33(42)14-10-25-9-12-28(40)29(41)23-25/h9-10,12,14,23,26-27,30-32,34,40-41H,1,11,13,15-22H2,2-8H3/b14-10+/t26-,27+,30-,31+,32-,34+,36+,37-,38+,39+/m0/s1
• InChIKey: NIKLINODNHPPMX-HBWVHPEESA-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 (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• 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 (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• 别名: Lupeol caffeate

登记号

• CAS号: 103917-26-6

理论计算性质

• Acid pKa: 9.20862
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 9.8747225
• LogD (pH = 7.4): 9.8681555
• Log P: 9.874806
• 摩尔折射率: 174.4378 cm^3
• 极化性: 69.0426 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder