4-(acetyloxy)-6-{[(1S,2S,5S,7S,10R,11S,14R,15R)-2-formyl-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxy}-2-methyloxan-3-yl acetate

• ChemBase编号: 195232
• 分子式: C33H46O11
• 平均质量: 618.71174
• 单一同位素质量: 618.30401229
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@@H](OC4OC(C(C(C4)OC(=O)C)OC(=O)C)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)OC1CC(OC(=O)C)C(C(O1)C)OC(=O)C
• InChI: InChI=1S/C33H46O11/c1-18-29(43-20(3)36)26(42-19(2)35)14-28(41-18)44-22-5-10-31(17-34)24-6-9-30(4)23(21-13-27(37)40-16-21)8-12-33(30,39)25(24)7-11-32(31,38)15-22/h13,17-18,22-26,28-29,38-39H,5-12,14-16H2,1-4H3/t18?,22-,23+,24-,25+,26?,28?,29?,30+,31-,32-,33-/m0/s1
• InChIKey: PHSBHTPVOGIRQM-UIASRTMXSA-N

名称和登记号

名称

• IUPAC标准名: 4-(acetyloxy)-6-{[(1S,2S,5S,7S,10R,11S,14R,15R)-2-formyl-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]heptadecan-5-yl]oxy}-2-methyloxan-3-yl acetate
• IUPAC传统名: 4-(acetyloxy)-6-{[(1S,2S,5S,7S,10R,11S,14R,15R)-2-formyl-7,11-dihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]oxy}-2-methyloxan-3-yl acetate

登记号

• PubChem SID: 164251142
• PubChem CID: 16398533

理论计算性质

• Acid pKa: 7.1826363
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.9183819
• LogD (pH = 7.4): 1.5049508
• Log P: 1.9273003
• 摩尔折射率: 153.5788 cm^3
• 极化性: 62.049057 Å^3
• 极化表面积: 154.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds