N'-[(1E)-1-[(2S,7S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-13-en-14-yl]ethylidene]pyridine-4-carbohydrazide

• ChemBase编号: 187332
• 分子式: C27H37N3O2
• 平均质量: 435.60158
• 单一同位素质量: 435.28857744
• SMILES: [C@]12(C(=CCC1C1C([C@@]3([C@@H](CC1)CC(CC3)O)C)CC2)/C(=N/NC(=O)c1ccncc1)/C)C
• Canonical SMILES: OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CC=C2/C(=N/NC(=O)c1ccncc1)/C)C)C
• InChI: InChI=1S/C27H37N3O2/c1-17(29-30-25(32)18-10-14-28-15-11-18)22-6-7-23-21-5-4-19-16-20(31)8-12-26(19,2)24(21)9-13-27(22,23)3/h6,10-11,14-15,19-21,23-24,31H,4-5,7-9,12-13,16H2,1-3H3,(H,30,32)/b29-17+/t19-,20?,21?,23?,24?,26-,27+/m0/s1
• InChIKey: HIMZXVKKQBAUQS-ZDPKQELRSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(1E)-1-[(2S,7S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-en-14-yl]ethylidene]pyridine-4-carbohydrazide
• IUPAC传统名: N'-[(1E)-1-[(2S,7S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-en-14-yl]ethylidene]pyridine-4-carbohydrazide

登记号

• PubChem SID: 164243242
• PubChem CID: 16396798

理论计算性质

• Acid pKa: 9.867159
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8955936
• LogD (pH = 7.4): 3.8957112
• Log P: 3.89704
• 摩尔折射率: 127.2192 cm^3
• 极化性: 49.124756 Å^3
• 极化表面积: 74.58 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

• 简要说明: Z/E Isomers (3:2)
• 分类: Derivatives & analogs of Natural Compounds