(1S,2S,5S,7S,10R,11S,14R,15R)-5-({2,4-dimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-6-yl}oxy)-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecane-2-carbaldehyde

• ChemBase编号: 194882
• 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](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@@H](OC4CC5C(OC(O5)C)C(O4)C)CC3)(CC[C@@H]12)O)C=O)C)O
• Canonical SMILES: O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)OC1OC(C)C2C(C1)OC(O2)C
• InChI: InChI=1S/C31H44O9/c1-17-27-24(38-18(2)39-27)13-26(37-17)40-20-4-9-29(16-32)22-5-8-28(3)21(19-12-25(33)36-15-19)7-11-31(28,35)23(22)6-10-30(29,34)14-20/h12,16-18,20-24,26-27,34-35H,4-11,13-15H2,1-3H3/t17?,18?,20-,21+,22-,23+,24?,26?,27?,28+,29-,30-,31-/m0/s1
• InChIKey: RRGPUUFGJJYJRK-MMIBHHAGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,5S,7S,10R,11S,14R,15R)-5-({2,4-dimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-6-yl}oxy)-7,11-dihydroxy-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)-5-({2,4-dimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-6-yl}oxy)-7,11-dihydroxy-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: 164250792
• PubChem CID: 16398437

理论计算性质

• Acid pKa: 7.1826363
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.490493
• LogD (pH = 7.4): 2.077062
• Log P: 2.4994113
• 摩尔折射率: 142.461 cm^3
• 极化性: 57.42992 Å^3
• 极化表面积: 120.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds