4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-2-[(1E)-{[2-(4-fluorophenyl)ethyl]imino}methyl]-7,11-dihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase编号: 188762
• 分子式: C37H50FNO8
• 平均质量: 655.7932032
• 单一同位素质量: 655.35204579
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@@H](OC4OC(C(C(C4)O)O)C)CC3)(CC[C@@H]12)O)/C=N/CCc1ccc(F)cc1)C)O
• Canonical SMILES: O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@]2([C@]1(/C=N/CCc1ccc(cc1)F)CC[C@@H](C2)OC1CC(O)C(C(O1)C)O)O)O
• InChI: InChI=1S/C37H50FNO8/c1-22-33(42)30(40)18-32(46-22)47-26-7-13-35(21-39-16-11-23-3-5-25(38)6-4-23)28-8-12-34(2)27(24-17-31(41)45-20-24)10-15-37(34,44)29(28)9-14-36(35,43)19-26/h3-6,17,21-22,26-30,32-33,40,42-44H,7-16,18-20H2,1-2H3/b39-21+/t22?,26-,27+,28-,29+,30?,32?,33?,34+,35-,36-,37-/m0/s1
• InChIKey: UGHBHGHMKLPTQY-ZRHSRXRVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-2-[(1E)-{[2-(4-fluorophenyl)ethyl]imino}methyl]-7,11-dihydroxy-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)-5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-2-[(1E)-{[2-(4-fluorophenyl)ethyl]imino}methyl]-7,11-dihydroxy-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: 164244672
• PubChem CID: 16397182

理论计算性质

• Acid pKa: 7.398755
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 1.9280976
• LogD (pH = 7.4): 2.8721292
• Log P: 2.9218755
• 摩尔折射率: 171.8136 cm^3
• 极化性: 67.81725 Å^3
• 极化表面积: 138.04 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

• 分类: Rare Derivatives of Natural Compounds