(1S,2R,5S,7R,10R,11S,14R,15R)-11-hydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]tetracyclo[8.7.0.02,7.011,15]heptadecane-2-carbaldehyde

• ChemBase编号: 209839
• 分子式: C29H42O9
• 平均质量: 534.63838
• 单一同位素质量: 534.28288292
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@H](C[C@@H](OC4C(C(C(C(O4)C)O)O)O)CC3)CC[C@@H]12)C=O)C)O
• Canonical SMILES: O=C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)OC1OC(C)C(C(C1O)O)O
• InChI: InChI=1S/C29H42O9/c1-15-23(32)24(33)25(34)26(37-15)38-18-5-9-28(14-30)17(12-18)3-4-21-20(28)6-8-27(2)19(7-10-29(21,27)35)16-11-22(31)36-13-16/h11,14-15,17-21,23-26,32-35H,3-10,12-13H2,1-2H3/t15?,17-,18+,19-,20+,21-,23?,24?,25?,26?,27-,28-,29+/m1/s1
• InChIKey: QITDIWRKOXBKAM-WJQAYXQMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,7R,10R,11S,14R,15R)-11-hydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-[(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: (1S,2R,5S,7R,10R,11S,14R,15R)-11-hydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)-5-[(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: 164265749
• PubChem CID: 16402981

理论计算性质

• Acid pKa: 7.1826324
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 1.367587
• LogD (pH = 7.4): 0.9541492
• Log P: 1.3765053
• 摩尔折射率: 135.302 cm^3
• 极化性: 54.34379 Å^3
• 极化表面积: 142.75 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: Rare Genuine Natural Compounds