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

• ChemBase编号: 210303
• 分子式: C36H56N2O8
• 平均质量: 644.83844
• 单一同位素质量: 644.40366676
• 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/CCN1CCCCC1)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/CCN1CCCCC1)CC[C@@H](C2)OC1CC(O)C(C(O1)C)O)O)O
• InChI: InChI=1S/C36H56N2O8/c1-23-32(41)29(39)19-31(45-23)46-25-6-11-34(22-37-14-17-38-15-4-3-5-16-38)27-7-10-33(2)26(24-18-30(40)44-21-24)9-13-36(33,43)28(27)8-12-35(34,42)20-25/h18,22-23,25-29,31-32,39,41-43H,3-17,19-21H2,1-2H3/b37-22+/t23?,25-,26+,27-,28+,29?,31?,32?,33+,34-,35-,36-/m0/s1
• InChIKey: BPEFBUCRELMZJR-PUBKAZNHSA-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]-7,11-dihydroxy-15-methyl-2-[(1E)-{[2-(piperidin-1-yl)ethyl]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-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-15-methyl-2-[(1E)-{[2-(piperidin-1-yl)ethyl]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: 164266213
• PubChem CID: 16403225

理论计算性质

• Acid pKa: 7.1869683
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -1.33042
• LogD (pH = 7.4): 0.47596613
• Log P: 0.5638145
• 摩尔折射率: 172.3907 cm^3
• 极化性: 68.61983 Å^3
• 极化表面积: 141.28 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: Derivatives & analogs of Natural Compounds