(2S,7R,11R,15R)-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-{[(2R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.02,7.011,15]heptadecane-2-carbaldehyde

• ChemBase编号: 221849
• 分子式: C29H42O10
• 平均质量: 550.63778
• 单一同位素质量: 550.27779754
• SMILES: [C@]12([C@@](C(C3=CC(=O)OC3)CC2)(CCC2[C@@]3([C@](CC(O[C@H]4C(C([C@@H](C(O4)C)O)O)O)CC3)(CCC12)O)C=O)C)O
• Canonical SMILES: O=C[C@@]12CCC(C[C@]2(O)CCC2C1CC[C@]1([C@@]2(O)CCC1C1=CC(=O)OC1)C)O[C@@H]1OC(C)[C@H](C(C1O)O)O
• InChI: InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15?,17?,18?,19?,20?,22-,23?,24?,25+,26-,27+,28-,29-/m1/s1
• InChIKey: HULMNSIAKWANQO-UYSSOJDYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277759
• PubChem CID: 42648912

理论计算性质

• Acid pKa: 7.182632
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): 0.13549301
• LogD (pH = 7.4): -0.27794465
• Log P: 0.14441149
• 摩尔折射率: 136.7865 cm^3
• 极化性: 55.009396 Å^3
• 极化表面积: 162.98 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: Rare Genuine Natural Compounds