(1S,2S,5S,7R,10R,11S,13S,14R,15R)-5-{[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl acetate

• ChemBase编号: 305428
• 分子式: C32H48O10
• 平均质量: 592.71752
• 单一同位素质量: 592.32474774
• SMILES: C1[C@@H](C[C@@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@@]2([C@](CC1)([C@H]([C@H](C2)OC(=O)C)C1=CC(=O)OC1)C)O)C)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)OC)O)C
• Canonical SMILES: CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@@H]([C@@H]1O)C
• InChI: InChI=1S/C32H48O10/c1-16-26(35)28(38-5)27(36)29(40-16)42-20-8-10-30(3)19(13-20)6-7-22-21(30)9-11-31(4)25(18-12-24(34)39-15-18)23(41-17(2)33)14-32(22,31)37/h12,16,19-23,25-29,35-37H,6-11,13-15H2,1-5H3/t16-,19-,20+,21+,22-,23+,25+,26+,27-,28+,29+,30+,31-,32+/m1/s1
• InChIKey: UZQOZJNEDXAJEZ-VZJXLKLWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,5S,7R,10R,11S,13S,14R,15R)-5-{[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-13-yl acetate
• IUPAC传统名: (1S,2S,5S,7R,10R,11S,13S,14R,15R)-5-{[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-13-yl acetate
• 别名: Oleandrigenin digitaloside; Neritaloside

登记号

• CAS号: 465-13-4

理论计算性质

• Acid pKa: 6.8194757
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 2.0258174
• LogD (pH = 7.4): 1.3661836
• Log P: 2.046122
• 摩尔折射率: 149.9618 cm^3
• 极化性: 60.635548 Å^3
• 极化表面积: 140.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder

产品相关信息

• 纯度: 97.5