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

• ChemBase编号: 305676
• 分子式: C30H46O8
• 平均质量: 534.68144
• 单一同位素质量: 534.31926843
• SMILES: C1[C@@H](C[C@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@@]2([C@](CC1)([C@H](CC2)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)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C
• InChI: InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19+,20-,21+,22-,24+,25-,26+,27+,28+,29-,30+/m1/s1
• InChIKey: VPUNMTHWNSJUOG-PSISMXLZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2S,5S,7S,10R,11S,14R,15R)-5-{[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2,5-dihydrofuran-2-one
• IUPAC传统名: 4-[(1S,2S,5S,7S,10R,11S,14R,15R)-5-{[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one
• 别名: Uzarigenin digitaloside

登记号

• CAS号: 61217-80-9

理论计算性质

• Acid pKa: 7.182633
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.9776373
• LogD (pH = 7.4): 2.5642004
• Log P: 2.9865553
• 摩尔折射率: 139.2614 cm^3
• 极化性: 56.12992 Å^3
• 极化表面积: 114.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder