4-{[(1R,2R,5S,7S,10S,11S,14R,15R)-5-[(3-carboxypropanoyl)oxy]-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-2-yl]methoxy}-4-oxobutanoic acid

• ChemBase编号: 182916
• 分子式: C31H42O12
• 平均质量: 606.65798
• 单一同位素质量: 606.26762678
• SMILES: [C@@]12([C@@](C[C@@H](OC(=O)CCC(=O)O)CC2)(CC[C@@H]2[C@@]3([C@@]([C@@H](C4=CC(=O)OC4)CC3)(CC[C@@H]12)C)O)O)COC(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)OC[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)OC(=O)CCC(=O)O
• InChI: InChI=1S/C31H42O12/c1-28-10-7-21-22(31(28,40)13-9-20(28)18-14-27(38)41-16-18)8-12-30(39)15-19(43-26(37)5-3-24(34)35)6-11-29(21,30)17-42-25(36)4-2-23(32)33/h14,19-22,39-40H,2-13,15-17H2,1H3,(H,32,33)(H,34,35)/t19-,20+,21+,22-,28+,29-,30-,31-/m0/s1
• InChIKey: PORLQGCIBQPFNX-LZPODERTSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1R,2R,5S,7S,10S,11S,14R,15R)-5-[(3-carboxypropanoyl)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]heptadecan-2-yl]methoxy}-4-oxobutanoic acid
• IUPAC传统名: 4-{[(1R,2R,5S,7S,10S,11S,14R,15R)-5-[(3-carboxypropanoyl)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]heptadecan-2-yl]methoxy}-4-oxobutanoic acid

登记号

• PubChem SID: 164238826
• PubChem CID: 16395563

理论计算性质

• Acid pKa: 3.758051
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -1.8199207
• LogD (pH = 7.4): -5.57688
• Log P: 1.086466
• 摩尔折射率: 146.9894 cm^3
• 极化性: 58.760742 Å^3
• 极化表面积: 193.96 Å^2
• 可自由旋转的化学键: 12
• 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