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

• ChemBase编号: 128565
• 分子式: C34H50O16
• 平均质量: 714.7512
• 单一同位素质量: 714.30988552
• SMILES: C[C@]12[C@@](CC[C@@H]1C1=CC(=O)OC1)(O)[C@@H]1CC[C@]3(O)C[C@@H](O[C@@H]4O[C@@H](O)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]3(C=O)[C@H]1CC2
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4([C@](C3)(O)CC[C@@H]3[C@@H]4CC[C@]4([C@]3(O)CC[C@@H]4C3=CC(=O)OC3)C)C=O)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C34H50O16/c1-31-6-3-18-19(34(31,45)9-5-17(31)15-10-21(37)46-13-15)4-8-33(44)11-16(2-7-32(18,33)14-36)47-30-27(24(40)25(41)28(43)50-30)49-29-26(42)23(39)22(38)20(12-35)48-29/h10,14,16-20,22-30,35,38-45H,2-9,11-13H2,1H3/t16-,17+,18-,19+,20+,22+,23-,24+,25+,26+,27+,28+,29-,30+,31+,32-,33-,34-/m0/s1
• InChIKey: QSARNYKHEUTBNG-MTHYCTICSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-{[(2R,3R,4R,5R,6R)-4,5,6-trihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carbaldehyde
• IUPAC传统名: neoconvalloside
• 别名: Strophanthidin 3-O-[β-D-glucopyranosyl-(1→2)-α-L-rhamnopyranoside]; Neoconvalloside

登记号

• CAS号: 83841-55-8
• PubChem SID: 162222872
• PubChem CID: 57459383
• Chemspider ID: 26559504
• 维基百科标题: Neoconvalloside

理论计算性质

• Acid pKa: 7.1825953
• 质子受体: 15
• 质子供体: 9
• LogD (pH = 5.5): -2.41614
• LogD (pH = 7.4): -2.8296402
• Log P: -2.4072232
• 摩尔折射率: 165.8109 cm^3
• 极化性: 67.62694 Å^3
• 极化表面积: 262.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 162–170 °C