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

• ChemBase编号: 209567
• 分子式: C50H72N2O10
• 平均质量: 861.11408
• 单一同位素质量: 860.51869651
• 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/CCCC/N=C/[C@]12[C@@](C[C@H](CC2)O)(CC[C@H]2[C@@]3([C@@]([C@@H](C4=CC(=O)OC4)CC3)(CC[C@H]12)C)O)O)C)O
• Canonical SMILES: O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)/C=N/CCCC/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/C50H72N2O10/c1-43-13-7-37-39(49(43,59)19-11-35(43)31-23-41(55)61-27-31)9-17-47(57)25-33(53)5-15-45(37,47)29-51-21-3-4-22-52-30-46-16-6-34(54)26-48(46,58)18-10-40-38(46)8-14-44(2)36(12-20-50(40,44)60)32-24-42(56)62-28-32/h23-24,29-30,33-40,53-54,57-60H,3-22,25-28H2,1-2H3/b51-29+,52-30+/t33-,34-,35+,36+,37-,38-,39+,40+,43+,44+,45-,46-,47-,48-,49-,50-/m0/s1
• InChIKey: FXOWIGCIDJMTMG-PALFRQNOSA-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)-({4-[(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]butyl}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)-({4-[(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]butyl}imino)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: 164265477
• PubChem CID: 16402843

理论计算性质

• Acid pKa: 6.708433
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -1.2941742
• LogD (pH = 7.4): 1.12842
• Log P: 1.019415
• 摩尔折射率: 233.2824 cm^3
• 极化性: 91.80145 Å^3
• 极化表面积: 198.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds