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

• ChemBase编号: 207962
• 分子式: C27H41NO6
• 平均质量: 475.61754
• 单一同位素质量: 475.29338804
• SMILES: [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=N/C(CO)(C)C
• Canonical SMILES: OCC(/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)(C)C
• InChI: InChI=1S/C27H41NO6/c1-23(2,16-29)28-15-25-9-4-18(30)13-26(25,32)10-6-21-20(25)5-8-24(3)19(7-11-27(21,24)33)17-12-22(31)34-14-17/h12,15,18-21,29-30,32-33H,4-11,13-14,16H2,1-3H3/b28-15+/t18-,19+,20-,21+,24+,25-,26-,27-/m0/s1
• InChIKey: UKNMWDWOUPXIEF-RBZGEROISA-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)-[(1-hydroxy-2-methylpropan-2-yl)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)-[(1-hydroxy-2-methylpropan-2-yl)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: 164263872
• PubChem CID: 16402007

理论计算性质

• Acid pKa: 7.2127333
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.45454106
• LogD (pH = 7.4): 0.67094326
• Log P: 0.84784365
• 摩尔折射率: 128.22 cm^3
• 极化性: 50.577324 Å^3
• 极化表面积: 119.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds