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

• ChemBase编号: 207379
• 分子式: C35H52O15
• 平均质量: 712.77838
• 单一同位素质量: 712.33062096
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@@H](O[C@H]4[C@@H]([C@@H](C(OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[C@@H](O4)C)O)O)CC3)(CC[C@@H]12)O)C=O)C)O
• Canonical SMILES: OC[C@H]1OC(OC2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C35H52O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,15-16,18-22,24-31,36,39-45H,3-10,12-14H2,1-2H3/t16-,18-,19+,20-,21+,22+,24+,25-,26-,27+,28+,29?,30-,31?,32+,33-,34-,35-/m0/s1
• InChIKey: CAYUJEAJKPLCAV-GLJVIOLISA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,5S,7S,10R,11S,14R,15R)-5-{[(2R,3R,4S,6S)-3,4-dihydroxy-6-methyl-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]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]heptadecane-2-carbaldehyde
• IUPAC传统名: (1S,2S,5S,7S,10R,11S,14R,15R)-5-{[(2R,3R,4S,6S)-3,4-dihydroxy-6-methyl-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]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]heptadecane-2-carbaldehyde

登记号

• PubChem SID: 164263289
• PubChem CID: 16401832

理论计算性质

• Acid pKa: 7.1826286
• 质子受体: 14
• 质子供体: 8
• LogD (pH = 5.5): -1.6353428
• LogD (pH = 7.4): -2.0487862
• Log P: -1.6264242
• 摩尔折射率: 169.1998 cm^3
• 极化性: 68.76265 Å^3
• 极化表面积: 242.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Racemic
• 分类: Rare Genuine Natural Compounds