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

• ChemBase编号: 188720
• 分子式: C27H41NO5
• 平均质量: 459.61814
• 单一同位素质量: 459.29847342
• 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(CC)C
• 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)C
• InChI: InChI=1S/C27H41NO5/c1-4-17(2)28-16-25-10-5-19(29)14-26(25,31)11-7-22-21(25)6-9-24(3)20(8-12-27(22,24)32)18-13-23(30)33-15-18/h13,16-17,19-22,29,31-32H,4-12,14-15H2,1-3H3/b28-16+/t17?,19-,20+,21-,22+,24+,25-,26-,27-/m0/s1
• InChIKey: QNYUQNVSWRKKLS-PSXJADKMSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(1E)-[(butan-2-yl)imino]methyl]-5,7,11-trihydroxy-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-15-methyl-2-[(1E)-(sec-butylimino)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: 164244630
• PubChem CID: 16397170

理论计算性质

• Acid pKa: 6.9342613
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.61500025
• LogD (pH = 7.4): 1.73695
• Log P: 1.7222848
• 摩尔折射率: 126.5621 cm^3
• 极化性: 49.93616 Å^3
• 极化表面积: 99.35 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

• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds