4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-2-[(1E)-[(prop-2-en-1-yl)imino]methyl]tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase编号: 208629
• 分子式: C26H37NO5
• 平均质量: 443.57568
• 单一同位素质量: 443.26717329
• 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=C)C)O
• Canonical SMILES: C=CC/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/C26H37NO5/c1-3-12-27-16-24-9-4-18(28)14-25(24,30)10-6-21-20(24)5-8-23(2)19(7-11-26(21,23)31)17-13-22(29)32-15-17/h3,13,16,18-21,28,30-31H,1,4-12,14-15H2,2H3/b27-16+/t18-,19+,20-,21+,23+,24-,25-,26-/m0/s1
• InChIKey: SCNQKMODOFQYOZ-QGZKAKBVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-2-[(1E)-[(prop-2-en-1-yl)imino]methyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2,5-dihydrofuran-2-one
• IUPAC传统名: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-2-[(1E)-(prop-2-en-1-ylimino)methyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

登记号

• PubChem SID: 164264539
• PubChem CID: 16402350

理论计算性质

• Acid pKa: 7.360306
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.42761996
• LogD (pH = 7.4): 1.2979258
• Log P: 1.3696212
• 摩尔折射率: 122.0334 cm^3
• 极化性: 47.854084 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds