(2S,5S,7S,11S,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0?,?.0??,??]heptadecane-2-carbaldehyde

• ChemBase编号: 104639
• 分子式: C23H32O6
• 平均质量: 404.49658
• 单一同位素质量: 404.21988874
• SMILES: C[C@@]12CCC3C(CC[C@@]4(C[C@H](CC[C@]34C=O)O)O)[C@]2(CCC1C1=CC(=O)OC1)O
• Canonical SMILES: O=C[C@@]12CC[C@@H](C[C@@]2(O)CCC2C1CC[C@]1([C@]2(O)CCC1C1=CC(=O)OC1)C)O
• InChI: InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16?,17?,18?,20+,21-,22-,23-/m0/s1
• InChIKey: ODJLBQGVINUMMR-VJHNTTCYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,5S,7S,11S,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0?,?.0??,??]heptadecane-2-carbaldehyde
• IUPAC传统名: (2S,5S,7S,11S,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0?,?.0??,??]heptadecane-2-carbaldehyde
• 别名: STROPHANTHIDIN K; 5 β,20[22]-Cardenolide-19-one-3β,5,14-triol; Cymarigenen; K-Strophanthidin; STROPHANTHIDIN

登记号

• CAS号: 66-28-4
• EC号: 200-626-6
• PubChem SID: 162091613
• PubChem CID: 5702136

理论计算性质

• Acid pKa: 7.1826363
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.859419
• LogD (pH = 7.4): 0.44598752
• Log P: 0.86833715
• 摩尔折射率: 105.9169 cm^3
• 极化性: 41.95525 Å^3
• 极化表面积: 104.06 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: 0°C, Desiccate
• RTECS编号: FH5425000

产品相关信息

• 纯度: 99%

详细说明

MP Biomedicals - 05204105

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02156675

Purity: 99%
Crystalline

MP Biomedicals - 05224230

MP Biomedicals Rare Chemical collection