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

• ChemBase编号: 194516
• 分子式: C41H67NO8
• 平均质量: 701.97258
• 单一同位素质量: 701.48666811
• 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/CCCCCCCCCCCC)C)O
• Canonical SMILES: CCCCCCCCCCCC/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)OC1CC(O)C(C(O1)C)O
• InChI: InChI=1S/C41H67NO8/c1-4-5-6-7-8-9-10-11-12-13-22-42-27-39-19-14-30(50-36-24-34(43)37(45)28(2)49-36)25-40(39,46)20-16-33-32(39)15-18-38(3)31(17-21-41(33,38)47)29-23-35(44)48-26-29/h23,27-28,30-34,36-37,43,45-47H,4-22,24-26H2,1-3H3/b42-27+/t28?,30-,31+,32-,33+,34?,36?,37?,38+,39-,40-,41-/m0/s1
• InChIKey: BFHMKTVRGVIFNE-YROVGIFWSA-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)-(dodecylimino)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)-(dodecylimino)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: 164250426
• PubChem CID: 16398332

理论计算性质

• Acid pKa: 7.0063353
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 4.197651
• LogD (pH = 7.4): 5.407785
• Log P: 5.3524485
• 摩尔折射率: 192.9112 cm^3
• 极化性: 76.99867 Å^3
• 极化表面积: 138.04 Å^2
• 可自由旋转的化学键: 15
• 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