2-[(E)-{[(1S,2R,5S,7S,10R,11S,14R,15R)-5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-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: 209684
• 分子式: C31H44N2O8
• 平均质量: 572.68966
• 单一同位素质量: 572.30976638
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@@H](OC4OC(C(C(C4)O)O)C)CC3)(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)OC1CC(O)C(C(O1)C)O
• InChI: InChI=1S/C31H44N2O8/c1-18-27(36)24(34)14-26(40-18)41-20-3-8-29(17-33-12-11-32)22-4-7-28(2)21(19-13-25(35)39-16-19)6-10-31(28,38)23(22)5-9-30(29,37)15-20/h13,17-18,20-24,26-27,34,36-38H,3-10,12,14-16H2,1-2H3/b33-17+/t18?,20-,21+,22-,23+,24?,26?,27?,28+,29-,30-,31-/m0/s1
• InChIKey: RAMCBZHYSSVMCY-YRDGEBDKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(E)-{[(1S,2R,5S,7S,10R,11S,14R,15R)-5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-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-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-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: 164265594
• PubChem CID: 16402900

理论计算性质

• Acid pKa: 7.1828556
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 0.7976795
• LogD (pH = 7.4): 0.3948233
• Log P: 0.8173193
• 摩尔折射率: 147.2935 cm^3
• 极化性: 58.514694 Å^3
• 极化表面积: 161.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds