(1R,5S,6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione

• ChemBase编号: 155764
• 分子式: C35H52O4
• 平均质量: 536.78498
• 单一同位素质量: 536.38656014
• SMILES: CC(C)C(=O)[C@]12C(=C(C(=O)[C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)CC=C(C)C)O
• Canonical SMILES: CC(=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(C(=O)[C@]1(C(=O)C(C)C)C(=C(C2=O)CC=C(C)C)O)CC=C(C)C)C
• InChI: InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1
• InChIKey: IWBJJCOKGLUQIZ-HQKKAZOISA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
• IUPAC传统名: hyperforine
• 别名: Hyperforin

登记号

• CAS号: 11079-53-1
• MDL号: MFCD01861497
• PubChem SID: 162249902
• PubChem CID: 441298

理论计算性质

• Acid pKa: 6.315648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 9.604594
• LogD (pH = 7.4): 8.549195
• Log P: 9.666359
• 摩尔折射率: 166.6825 cm^3
• 极化性: 63.38986 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: solution

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥85% (HPLC)
• 浓度: 0.25 mg/mL in methanol
• Empirical Formula (Hill Notation): C35H52O4

详细说明

Sigma Aldrich - H5160

Biochem/physiol Actions
Active antidepressant component of St. John′s wort.