(1S,2S,5S,7S,10R,11S,14R,15R,17R)-5-{[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11,17-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecane-2-carbaldehyde

• ChemBase编号: 219052
• 分子式: C35H52O16
• 平均质量: 728.77778
• 单一同位素质量: 728.32553558
• SMILES: [C@@]12([C@@]([C@H]3[C@@H]([C@@]4([C@@](C[C@@H](O[C@H]5[C@@H]([C@@H]([C@@H](O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)[C@H](O5)C)O)O)CC4)(CC3)O)C=O)[C@@H](C2)O)(CC[C@@H]1C1=CC(=O)OC1)O)C
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3[C@H](O)C[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C35H52O16/c1-15-29(51-31-27(43)25(41)24(40)21(12-36)50-31)26(42)28(44)30(48-15)49-17-3-6-33(14-37)23-19(4-7-34(33,45)10-17)35(46)8-5-18(16-9-22(39)47-13-16)32(35,2)11-20(23)38/h9,14-15,17-21,23-31,36,38,40-46H,3-8,10-13H2,1-2H3/t15-,17+,18-,19-,20-,21-,23-,24-,25+,26+,27-,28-,29+,30+,31+,32-,33+,34+,35+/m1/s1
• InChIKey: XPFIWTDYADXSKF-IDZWIBGJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,5S,7S,10R,11S,14R,15R,17R)-5-{[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11,17-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carbaldehyde
• IUPAC传统名: (1S,2S,5S,7S,10R,11S,14R,15R,17R)-5-{[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11,17-trihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carbaldehyde

登记号

• PubChem SID: 164274962
• PubChem CID: 16408977

理论计算性质

• Acid pKa: 7.181443
• 质子受体: 15
• 质子供体: 9
• LogD (pH = 5.5): -2.9441292
• LogD (pH = 7.4): -3.358287
• Log P: -2.935189
• 摩尔折射率: 170.7923 cm^3
• 极化性: 69.44601 Å^3
• 极化表面积: 262.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds