(2R,15S)-14-[(1Z)-1-{[(ethoxycarbonyl)amino]imino}ethyl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,13-dien-5-yl acetate

• ChemBase编号: 182748
• 分子式: C26H38N2O4
• 平均质量: 442.59092
• 单一同位素质量: 442.28315771
• SMILES: [C@]12(C(=CCC1C1C([C@@]3(C(=CC1)CC(OC(=O)C)CC3)C)CC2)/C(=N\NC(=O)OCC)/C)C
• Canonical SMILES: CCOC(=O)N/N=C(\C1=CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(C2)OC(=O)C)/C
• InChI: InChI=1S/C26H38N2O4/c1-6-31-24(30)28-27-16(2)21-9-10-22-20-8-7-18-15-19(32-17(3)29)11-13-25(18,4)23(20)12-14-26(21,22)5/h7,9,19-20,22-23H,6,8,10-15H2,1-5H3,(H,28,30)/b27-16-/t19?,20?,22?,23?,25-,26+/m0/s1
• InChIKey: BHLVYDMAVBWYJH-CLLPNOPXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,15S)-14-[(1Z)-1-{[(ethoxycarbonyl)amino]imino}ethyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,13-dien-5-yl acetate
• IUPAC传统名: (2R,15S)-14-[(1Z)-1-{[(ethoxycarbonyl)amino]imino}ethyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,13-dien-5-yl acetate

登记号

• PubChem SID: 164238658
• PubChem CID: 16395525

理论计算性质

• Acid pKa: 10.622136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2720966
• LogD (pH = 7.4): 4.271951
• Log P: 4.272183
• 摩尔折射率: 125.0793 cm^3
• 极化性: 48.614403 Å^3
• 极化表面积: 76.99 Å^2
• 可自由旋转的化学键: 6
• 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