1-[(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-14-{[(2R,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8,9-dihydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]ethan-1-one

• ChemBase编号: 304043
• 分子式: C35H56O12
• 平均质量: 668.81194
• 单一同位素质量: 668.37717723
• SMILES: C1[C@@H](C[C@H]2[C@](C1)([C@@H]1[C@@]3(CC2)[C@@]2([C@]([C@@H]([C@H]1O)O)([C@@H](CC2)C(=O)C)C)O3)C)O[C@@H]1O[C@@H]([C@H]([C@@H](C1)OC)O[C@@H]1O[C@@H]([C@H]([C@H]([C@H]1O)OC)O)C)C
• Canonical SMILES: CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@]24[C@@H]3[C@H](O)[C@@H](O)[C@]3([C@]4(O2)CC[C@H]3C(=O)C)C)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O)C
• InChI: InChI=1S/C35H56O12/c1-16(36)21-10-13-35-33(21,5)30(40)26(39)29-32(4)11-9-20(14-19(32)8-12-34(29,35)47-35)45-23-15-22(41-6)27(18(3)43-23)46-31-25(38)28(42-7)24(37)17(2)44-31/h17-31,37-40H,8-15H2,1-7H3/t17-,18-,19+,20+,21+,22-,23+,24-,25-,26+,27-,28-,29-,30-,31+,32+,33+,34+,35-/m1/s1
• InChIKey: WGOHWIVFCMYBJP-HCGZSUPLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-14-{[(2R,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8,9-dihydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0^1,^3.0^3,^7.0^1^1,^1^6]octadecan-6-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-14-{[(2R,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-8,9-dihydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.0^1,^3.0^3,^7.0^1^1,^1^6]octadecan-6-yl]ethanone
• 别名: Tenacissoside F

登记号

• CAS号: 928151-78-4

理论计算性质

• Acid pKa: 12.264905
• 质子受体: 12
• 质子供体: 4
• LogD (pH = 5.5): 1.5387849
• LogD (pH = 7.4): 1.538779
• Log P: 1.538785
• 摩尔折射率: 164.7309 cm^3
• 极化性: 67.66507 Å^3
• 极化表面积: 165.9 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