(2R,5S,7S,10R,11S,14S,15R)-5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-11-hydroxy-15-methyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.02,7.011,15]heptadecane-2-carbaldehyde

• ChemBase编号: 206343
• 分子式: C31H44O9
• 平均质量: 560.67566
• 单一同位素质量: 560.29853299
• SMILES: [C@@]12([C@@]([C@@H](c3coc(=O)cc3)CC2)(CCC2[C@@]3([C@H](C[C@@H](OC4C(C(C(C(O4)C)O)OC)O)CC3)CC[C@@H]12)C=O)C)O
• Canonical SMILES: COC1C(O)C(O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2C3CC[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)C=O)OC(C1O)C
• InChI: InChI=1S/C31H44O9/c1-17-25(34)27(37-3)26(35)28(39-17)40-20-8-12-30(16-32)19(14-20)5-6-23-22(30)9-11-29(2)21(10-13-31(23,29)36)18-4-7-24(33)38-15-18/h4,7,15-17,19-23,25-28,34-36H,5-6,8-14H2,1-3H3/t17?,19-,20-,21+,22?,23+,25?,26?,27?,28?,29+,30+,31-/m0/s1
• InChIKey: NYOVJCZRJINYSI-NVGVWLLFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,5S,7S,10R,11S,14S,15R)-5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-11-hydroxy-15-methyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carbaldehyde
• IUPAC传统名: (2R,5S,7S,10R,11S,14S,15R)-5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-11-hydroxy-15-methyl-14-(6-oxopyran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carbaldehyde

登记号

• PubChem SID: 164262253
• PubChem CID: 16401586

理论计算性质

• Acid pKa: 12.296492
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 2.229036
• LogD (pH = 7.4): 2.2290332
• Log P: 2.2290387
• 摩尔折射率: 144.9013 cm^3
• 极化性: 57.828316 Å^3
• 极化表面积: 131.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds