4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-2-[(1E)-[(3-hydroxypropyl)imino]methyl]-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase编号: 189449
• 分子式: C26H39NO6
• 平均质量: 461.59096
• 单一同位素质量: 461.27773797
• 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/CCCO)C)O
• Canonical SMILES: OCCC/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/C26H39NO6/c1-23-7-4-20-21(26(23,32)10-6-19(23)17-13-22(30)33-15-17)5-9-25(31)14-18(29)3-8-24(20,25)16-27-11-2-12-28/h13,16,18-21,28-29,31-32H,2-12,14-15H2,1H3/b27-16+/t18-,19+,20-,21+,23+,24-,25-,26-/m0/s1
• InChIKey: ZPYOXVKJNQBTTC-QGZKAKBVSA-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-2-[(1E)-[(3-hydroxypropyl)imino]methyl]-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)-5,7,11-trihydroxy-2-[(1E)-[(3-hydroxypropyl)imino]methyl]-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: 164245359
• PubChem CID: 15838517

理论计算性质

• Acid pKa: 7.004181
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.4772842
• LogD (pH = 7.4): -0.2715099
• Log P: -0.32428464
• 摩尔折射率: 124.0284 cm^3
• 极化性: 48.742043 Å^3
• 极化表面积: 119.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds