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

• ChemBase编号: 189465
• 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)CC
• Canonical SMILES: CCC(/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)CO
• InChI: InChI=1S/C27H41NO6/c1-3-18(14-29)28-16-25-9-4-19(30)13-26(25,32)10-6-22-21(25)5-8-24(2)20(7-11-27(22,24)33)17-12-23(31)34-15-17/h12,16,18-22,29-30,32-33H,3-11,13-15H2,1-2H3/b28-16+/t18?,19-,20+,21-,22+,24+,25-,26-,27-/m0/s1
• InChIKey: ASLHXRONSASUAK-VYBUJRAFSA-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-hydroxybutan-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-hydroxybutan-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: 164245375
• PubChem CID: 16397333

理论计算性质

• Acid pKa: 7.2366877
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.47773317
• LogD (pH = 7.4): 0.8978716
• Log P: 1.0550493
• 摩尔折射率: 128.1058 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: 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