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

• ChemBase编号: 189293
• 分子式: C27H41NO7
• 平均质量: 491.61694
• 单一同位素质量: 491.28830266
• 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(OC)OC)C)O
• Canonical SMILES: COC(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)OC
• InChI: InChI=1S/C27H41NO7/c1-24-8-5-20-21(27(24,32)11-7-19(24)17-12-22(30)35-15-17)6-10-26(31)13-18(29)4-9-25(20,26)16-28-14-23(33-2)34-3/h12,16,18-21,23,29,31-32H,4-11,13-15H2,1-3H3/b28-16+/t18-,19+,20-,21+,24+,25-,26-,27-/m0/s1
• InChIKey: XWFDREYZNGAQBP-HKVHJENASA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(1E)-[(2,2-dimethoxyethyl)imino]methyl]-5,7,11-trihydroxy-15-methyltetracyclo[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)-2-[(1E)-[(2,2-dimethoxyethyl)imino]methyl]-5,7,11-trihydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

登记号

• PubChem SID: 164245203
• PubChem CID: 16397292

理论计算性质

• Acid pKa: 7.197142
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.9071056
• LogD (pH = 7.4): 0.9054298
• Log P: 1.1280758
• 摩尔折射率: 129.6953 cm^3
• 极化性: 51.367443 Å^3
• 极化表面积: 117.81 Å^2
• 可自由旋转的化学键: 6
• 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