5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-11-hydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecane-2-carbaldehyde

• ChemBase编号: 132424
• 分子式: C30H44O9
• 平均质量: 548.66496
• 单一同位素质量: 548.29853299
• SMILES: CC1C(C(C(C(O1)OC1CCC2(C(C1)CCC1C2CCC2(C1(CCC2C1=CC(=O)OC1)O)C)C=O)O)OC)O
• Canonical SMILES: COC1C(O)C(OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CCC3C2=CC(=O)OC2)C)C=O)OC(C1O)C
• InChI: InChI=1S/C30H44O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,15-16,18-22,24-27,33-35H,4-11,13-14H2,1-3H3
• InChIKey: PMTSPAGBAFCORP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-11-hydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carbaldehyde
• IUPAC传统名: peruvoside
• 别名: (3β,5β)-3-(6-Deoxy-3-O-methyl-α-L-glucopyranosyl]oxyl)-14-hydroxy-19-oxocard-20(22)-enolide; Peruvoside from Thevetia neriifolia

登记号

• CAS号: 1182-87-2
• EC号: 214-659-9
• MDL号: MFCD00133752
• PubChem SID: 162226701; 24898887
• PubChem CID: 4749

理论计算性质

• Acid pKa: 7.182633
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 2.0107133
• LogD (pH = 7.4): 1.5972767
• Log P: 2.0196319
• 摩尔折射率: 140.0532 cm^3
• 极化性: 56.244003 Å^3
• 极化表面积: 131.75 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: light yellow powder

安全信息

• 德国WGK号: 3
• 保存温度: 2-8°C

详细说明

Sigma Aldrich - P7897

Biochem/physiol Actions
Cardiac glycoside with the same inotropic and chronotropic effects on heart function as ouabain.1