4-[(2S,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-N'-[(3Z)-6-nitro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]pentanehydrazide

• ChemBase编号: 192267
• 分子式: C32H44N4O6
• 平均质量: 580.71496
• 单一同位素质量: 580.32608515
• SMILES: C\1(=N/NC(=O)CCC(C2[C@@]3(C(C4C([C@@]5(C(CC4O)CC(CC5)O)C)CC3)CC2)C)C)/C(=O)Nc2c1ccc([N+](=O)[O-])c2
• Canonical SMILES: OC1CC[C@]2(C(C1)CC(C1C2CC[C@]2(C1CCC2C(CCC(=O)N/N=C/1\C(=O)Nc2c1ccc(c2)[N+](=O)[O-])C)C)O)C
• InChI: InChI=1S/C32H44N4O6/c1-17(4-9-27(39)34-35-29-21-6-5-19(36(41)42)16-25(21)33-30(29)40)22-7-8-23-28-24(11-13-32(22,23)3)31(2)12-10-20(37)14-18(31)15-26(28)38/h5-6,16-18,20,22-24,26,28,37-38H,4,7-15H2,1-3H3,(H,34,39)(H,33,35,40)/t17?,18?,20?,22?,23?,24?,26?,28?,31-,32+/m0/s1
• InChIKey: FKOVEMMPJVJFPM-AHTWOLLBSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-N'-[(3Z)-6-nitro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]pentanehydrazide
• IUPAC传统名: 4-[(2S,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-N'-[(3Z)-6-nitro-2-oxo-1H-indol-3-ylidene]pentanehydrazide

登记号

• PubChem SID: 164248177
• PubChem CID: 16397816

理论计算性质

• Acid pKa: 9.640862
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 4.2513614
• LogD (pH = 7.4): 4.24903
• Log P: 4.251391
• 摩尔折射率: 159.3528 cm^3
• 极化性: 60.827866 Å^3
• 极化表面积: 156.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds