2-[(E)-{[(1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-2-yl]methylidene}amino]acetonitrile

• ChemBase编号: 194324
• 分子式: C25H34N2O5
• 平均质量: 442.54786
• 单一同位素质量: 442.2467722
• 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/CC#N)C)O
• Canonical SMILES: N#CC/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/C25H34N2O5/c1-22-6-3-19-20(25(22,31)9-5-18(22)16-12-21(29)32-14-16)4-8-24(30)13-17(28)2-7-23(19,24)15-27-11-10-26/h12,15,17-20,28,30-31H,2-9,11,13-14H2,1H3/b27-15+/t17-,18+,19-,20+,22+,23-,24-,25-/m0/s1
• InChIKey: YTBSWTZLBNCNMW-RNBMDMPNSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(E)-{[(1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-2-yl]methylidene}amino]acetonitrile
• IUPAC传统名: 2-[(E)-{[(1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-2-yl]methylidene}amino]acetonitrile

登记号

• PubChem SID: 164250234
• PubChem CID: 16398296

理论计算性质

• Acid pKa: 7.1829567
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.6162499
• LogD (pH = 7.4): 0.21805069
• Log P: 0.64060694
• 摩尔折射率: 117.9346 cm^3
• 极化性: 46.129616 Å^3
• 极化表面积: 123.14 Å^2
• 可自由旋转的化学键: 3
• 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