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

• ChemBase编号: 210598
• 分子式: C51H74N2O10
• 平均质量: 875.14066
• 单一同位素质量: 874.53434658
• 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/CCCCC/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/CCCCC/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/C51H74N2O10/c1-44-14-8-38-40(50(44,60)20-12-36(44)32-24-42(56)62-28-32)10-18-48(58)26-34(54)6-16-46(38,48)30-52-22-4-3-5-23-53-31-47-17-7-35(55)27-49(47,59)19-11-41-39(47)9-15-45(2)37(13-21-51(41,45)61)33-25-43(57)63-29-33/h24-25,30-31,34-41,54-55,58-61H,3-23,26-29H2,1-2H3/b52-30+,53-31+/t34-,35-,36+,37+,38-,39-,40+,41+,44+,45+,46-,47-,48-,49-,50-,51-/m0/s1
• InChIKey: SGEXZXVMJBVAKD-YHEYKQGVSA-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)-({5-[(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]pentyl}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)-({5-[(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]pentyl}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: 164266508
• PubChem CID: 16403381

理论计算性质

• Acid pKa: 6.669179
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -0.63752407
• LogD (pH = 7.4): 1.684741
• Log P: 1.6242085
• 摩尔折射率: 237.8834 cm^3
• 极化性: 93.637924 Å^3
• 极化表面积: 198.7 Å^2
• 可自由旋转的化学键: 10
• 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