(1S,2R,5S,10R,11S,13R,15S)-13-hydroxy-14-[(1E)-1-(hydroxyimino)ethyl]-14-methoxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl benzoate

• ChemBase编号: 210905
• 分子式: C29H39NO5
• 平均质量: 481.62366
• 单一同位素质量: 481.28282335
• SMILES: [C@]12(C([C@@H](C[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC1)C[C@@H](OC(=O)c1ccccc1)CC3)C)CC2)O)(/C(=N/O)/C)OC)C
• Canonical SMILES: O/N=C(/C1(OC)[C@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)c1ccccc1)\C
• InChI: InChI=1S/C29H39NO5/c1-18(30-33)29(34-4)25(31)17-24-22-11-10-20-16-21(35-26(32)19-8-6-5-7-9-19)12-14-27(20,2)23(22)13-15-28(24,29)3/h5-10,21-25,31,33H,11-17H2,1-4H3/b30-18+/t21-,22+,23-,24-,25+,27-,28-,29?/m0/s1
• InChIKey: GXDRQKRSEWVQDF-BRACFRCESA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,10R,11S,13R,15S)-13-hydroxy-14-[(1E)-1-(hydroxyimino)ethyl]-14-methoxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl benzoate
• IUPAC传统名: (1S,2R,5S,10R,11S,13R,15S)-13-hydroxy-14-[(1E)-1-(hydroxyimino)ethyl]-14-methoxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl benzoate

登记号

• PubChem SID: 164266815
• PubChem CID: 16403550

理论计算性质

• Acid pKa: 7.601958
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.902712
• LogD (pH = 7.4): 4.695633
• Log P: 4.9069357
• 摩尔折射率: 134.9131 cm^3
• 极化性: 52.998135 Å^3
• 极化表面积: 88.35 Å^2
• 可自由旋转的化学键: 5
• 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