[6-({5-[({3-[(1S,2S,3S)-2,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl]propanoyl}oxy)methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-[(1S,2S,3S)-2,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl]propanoate

• ChemBase编号: 184109
• 分子式: C60H78O19
• 平均质量: 1103.24992
• 单一同位素质量: 1102.51373028
• SMILES: C1(C(C(C(O1)COC(=O)CC[C@H]1C(=C(C)C)CC[C@@H]([C@@]1(COc1cc2oc(=O)ccc2cc1)C)C)O)O)(OC1C(C(C(C(O1)COC(=O)CC[C@H]1C(=C(C)C)CC[C@@H]([C@@]1(COc1cc2oc(=O)ccc2cc1)C)C)O)O)O)CO
• Canonical SMILES: OCC1(OC2OC(COC(=O)CC[C@H]3C(=C(C)C)CC[C@@H]([C@]3(C)COc3ccc4c(c3)oc(=O)cc4)C)C(C(C2O)O)O)OC(C(C1O)O)COC(=O)CC[C@H]1C(=C(C)C)CC[C@@H]([C@]1(C)COc1ccc2c(c1)oc(=O)cc2)C
• InChI: InChI=1S/C60H78O19/c1-32(2)40-17-9-34(5)58(7,30-73-38-15-11-36-13-21-50(64)75-44(36)25-38)42(40)19-23-48(62)71-27-46-52(66)54(68)55(69)57(77-46)79-60(29-61)56(70)53(67)47(78-60)28-72-49(63)24-20-43-41(33(3)4)18-10-35(6)59(43,8)31-74-39-16-12-37-14-22-51(65)76-45(37)26-39/h11-16,21-22,25-26,34-35,42-43,46-47,52-57,61,66-70H,9-10,17-20,23-24,27-31H2,1-8H3/t34-,35-,42-,43-,46?,47?,52?,53?,54?,55?,56?,57?,58-,59-,60?/m0/s1
• InChIKey: SLRUNSWMCGKKPV-BLXBHXKDSA-N

名称和登记号

名称

• IUPAC标准名: [6-({5-[({3-[(1S,2S,3S)-2,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl]propanoyl}oxy)methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-[(1S,2S,3S)-2,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl]propanoate
• IUPAC传统名: [6-({5-[({3-[(1S,2S,3S)-2,3-dimethyl-2-{[(2-oxochromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl]propanoyl}oxy)methyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-[(1S,2S,3S)-2,3-dimethyl-2-{[(2-oxochromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl]propanoate

登记号

• PubChem SID: 164240019
• PubChem CID: 16395889

理论计算性质

• Acid pKa: 11.842614
• 质子受体: 15
• 质子供体: 6
• LogD (pH = 5.5): 6.4606586
• LogD (pH = 7.4): 6.4606433
• Log P: 6.460659
• 摩尔折射率: 286.5919 cm^3
• 极化性: 113.44453 Å^3
• 极化表面积: 272.73 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds