14'-hydroxy-3,3',14'-trimethyl-5-(2-methylprop-1-en-1-yl)-12'-oxospiro[oxolane-2,6'-tricyclo[9.3.0.0^{3,7}]tetradecan]-9'-ene-10'-carbaldehyde

• ChemBase编号: 105282
• 分子式: C25H36O4
• 平均质量: 400.55094
• 单一同位素质量: 400.26135963
• SMILES: CC1CC(OC21CCC1(C)CC3C(C(=O)CC3(C)O)C(=CCC21)C=O)C=C(C)C
• Canonical SMILES: O=CC1=CCC2C(CC3C1C(=O)CC3(C)O)(C)CCC12OC(CC1C)C=C(C)C
• InChI: InChI=1S/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3
• InChIKey: MWYYLZRWWNBROW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14'-hydroxy-3,3',14'-trimethyl-5-(2-methylprop-1-en-1-yl)-12'-oxospiro[oxolane-2,6'-tricyclo[9.3.0.0^{3,7}]tetradecan]-9'-ene-10'-carbaldehyde
• IUPAC传统名: 14'-hydroxy-3,3',14'-trimethyl-5-(2-methylprop-1-en-1-yl)-12'-oxospiro[oxolane-2,6'-tricyclo[9.3.0.0^{3,7}]tetradecan]-9'-ene-10'-carbaldehyde
• 别名: Cochliobolin A; OPHIOBOLIN A

登记号

• CAS号: 4611-05-6
• PubChem SID: 162092100
• PubChem CID: 5352017

理论计算性质

• Acid pKa: 10.615091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5352538
• LogD (pH = 7.4): 3.5349946
• Log P: 3.5352569
• 摩尔折射率: 115.0438 cm^3
• 极化性: 44.83165 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: 2-8°C
• RTECS编号: RL1576000

产品相关信息

• 纯度: ≥95%

详细说明

MP Biomedicals - 02159636

From Helminthosporium sp.
Purity: 95+%
Calmodulin inhibitor.

参考文献

• Leung, P.C., et al., Int. J. Biochem., 20: 1351 (1988).