(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-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: 304993
• 分子式: C39H56O5
• 平均质量: 604.85894
• 单一同位素质量: 604.41277489
• 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)(CO)CC[C@H]1C(=C)C)C)C)C)(C)C)OC(=O)/C=C/c1cc(c(cc1)O)O
• Canonical SMILES: OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=C)C
• InChI: InChI=1S/C39H56O5/c1-24(2)26-14-19-39(23-40)21-20-37(6)27(34(26)39)10-12-31-36(5)17-16-32(35(3,4)30(36)15-18-38(31,37)7)44-33(43)13-9-25-8-11-28(41)29(42)22-25/h8-9,11,13,22,26-27,30-32,34,40-42H,1,10,12,14-21,23H2,2-7H3/b13-9+/t26-,27+,30-,31+,32-,34+,36-,37+,38+,39+/m0/s1
• InChIKey: VOQSZICWRNPAMF-IUGYEWCASA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-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,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-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: Betulin caffeate

登记号

• CAS号: 89130-86-9

理论计算性质

• Acid pKa: 9.20862
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 8.593951
• LogD (pH = 7.4): 8.587384
• Log P: 8.594035
• 摩尔折射率: 176.2125 cm^3
• 极化性: 69.64692 Å^3
• 极化表面积: 86.99 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: Powder