(1R,2R,5S,7R,10R,11R,14S,15R)-14-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

• ChemBase编号: 306317
• 分子式: C39H58O5
• 平均质量: 606.87482
• 单一同位素质量: 606.42842496
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@H](CC2)[C@](C)(CCC=C(C)C)O)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@@H]2[C@](CCC=C(C)C)(O)C)C)C)/C=C/c1ccc(c(c1)O)O
• InChI: InChI=1S/C39H58O5/c1-25(2)10-9-20-39(8,43)28-17-22-37(6)27(28)13-15-32-36(5)21-19-33(35(3,4)31(36)18-23-38(32,37)7)44-34(42)16-12-26-11-14-29(40)30(41)24-26/h10-12,14,16,24,27-28,31-33,40-41,43H,9,13,15,17-23H2,1-8H3/b16-12+/t27-,28+,31+,32-,33+,36+,37-,38-,39+/m1/s1
• InChIKey: YVMAYTYEFBTXFR-MYGOKKNYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,5S,7R,10R,11R,14S,15R)-14-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• IUPAC传统名: (1R,2R,5S,7R,10R,11R,14S,15R)-14-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• 别名: Dammarenediol II 3-O-caffeate

登记号

• CAS号: 171438-55-4

理论计算性质

• Acid pKa: 9.20862
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 9.267379
• LogD (pH = 7.4): 9.260811
• Log P: 9.267463
• 摩尔折射率: 179.1729 cm^3
• 极化性: 70.37918 Å^3
• 极化表面积: 86.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder