4-[(1S,3R,7R,10R,11S,14S,16R)-14-{[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadec-5-en-6-yl]-2,5-dihydrofuran-2-one

• ChemBase编号: 305602
• 分子式: C36H52O13
• 平均质量: 692.79028
• 单一同位素质量: 692.34079172
• SMILES: C1[C@@H](C[C@@H]2[C@](C1)([C@@H]1[C@@]3(CC2)[C@@]2([C@](CC1)(C(=CC2)C1=CC(=O)OC1)C)O3)C)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C
• Canonical SMILES: CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@]3([C@]4(O2)CC=C3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C
• InChI: InChI=1S/C36H52O13/c1-17-29(48-31-27(41)26(40)25(39)22(15-37)47-31)30(43-4)28(42)32(45-17)46-20-6-9-33(2)19(14-20)5-11-35-23(33)8-10-34(3)21(7-12-36(34,35)49-35)18-13-24(38)44-16-18/h7,13,17,19-20,22-23,25-32,37,39-42H,5-6,8-12,14-16H2,1-4H3/t17-,19-,20+,22-,23-,25-,26+,27-,28-,29+,30-,31+,32+,33+,34-,35+,36-/m1/s1
• InChIKey: ULJZNLQMTRZTJF-RCQNOOMASA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,3R,7R,10R,11S,14S,16R)-14-{[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dimethyl-2-oxapentacyclo[8.8.0.0^1,^3.0^3,^7.0^1^1,^1^6]octadec-5-en-6-yl]-2,5-dihydrofuran-2-one
• IUPAC传统名: 4-[(1S,3R,7R,10R,11S,14S,16R)-14-{[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dimethyl-2-oxapentacyclo[8.8.0.0^1,^3.0^3,^7.0^1^1,^1^6]octadec-5-en-6-yl]-5H-furan-2-one
• 别名: Dehydroadynerigenin glucosyldigitaloside

登记号

• CAS号: 144223-70-1

理论计算性质

• Acid pKa: 7.36323
• 质子受体: 12
• 质子供体: 5
• LogD (pH = 5.5): 0.96254826
• LogD (pH = 7.4): 0.649184
• Log P: 0.96845156
• 摩尔折射率: 170.3887 cm^3
• 极化性: 68.95146 Å^3
• 极化表面积: 186.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder