methyl 2-[(E)-{[(1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-2-yl]methylidene}amino]acetate

• ChemBase编号: 189210
• 分子式: C26H37NO7
• 平均质量: 475.57448
• 单一同位素质量: 475.25700253
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@H](CC3)O)(CC[C@@H]12)O)/C=N/CC(=O)OC)C)O
• Canonical SMILES: COC(=O)C/N=C/[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)O
• InChI: InChI=1S/C26H37NO7/c1-23-7-4-19-20(26(23,32)10-6-18(23)16-11-21(29)34-14-16)5-9-25(31)12-17(28)3-8-24(19,25)15-27-13-22(30)33-2/h11,15,17-20,28,31-32H,3-10,12-14H2,1-2H3/b27-15+/t17-,18+,19-,20+,23+,24-,25-,26-/m0/s1
• InChIKey: FLMDAWZUVHXASC-XQKAORNASA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(E)-{[(1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-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]methylidene}amino]acetate
• IUPAC传统名: methyl 2-[(E)-{[(1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-2-yl]methylidene}amino]acetate

登记号

• PubChem SID: 164245120
• PubChem CID: 16397275

理论计算性质

• Acid pKa: 7.183294
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.68905765
• LogD (pH = 7.4): 0.30580497
• Log P: 0.7285521
• 摩尔折射率: 123.7244 cm^3
• 极化性: 48.92303 Å^3
• 极化表面积: 125.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds