(1R,10S,11S,14S,15S)-4-[(1E)-but-1-en-1-yl]-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol

• ChemBase编号: 5319
• 分子式: C22H30O2
• 平均质量: 326.4724
• 单一同位素质量: 326.2245802
• SMILES: CC/C=C/c1cc2[C@@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@H]3CCc2cc1O
• Canonical SMILES: CC/C=C/c1cc2c(cc1O)CC[C@H]1[C@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
• InChI: InChI=1S/C22H30O2/c1-3-4-5-15-12-18-14(13-20(15)23)6-7-17-16(18)10-11-22(2)19(17)8-9-21(22)24/h4-5,12-13,16-17,19,21,23-24H,3,6-11H2,1-2H3/b5-4+/t16-,17+,19+,21+,22+/m1/s1
• InChIKey: ANAMDWGJXBYJEB-SHKDNAECSA-N

名称和登记号

名称

• IUPAC标准名: (1R,10S,11S,14S,15S)-4-[(1E)-but-1-en-1-yl]-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol
• IUPAC传统名: (1R,10S,11S,14S,15S)-4-[(1E)-but-1-en-1-yl]-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol
• 别名: (9ALPHA,13BETA,17BETA)-2-[(1Z)-BUT-1-EN-1-YL]ESTRA-1,3,5(10)-TRIENE-3,17-DIOL

登记号

• PubChem SID: 160968748; 99444149
• PubChem CID: 46937088

理论计算性质

JChem

• Acid pKa: 9.668759
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.313378
• LogD (pH = 7.4): 5.3110876
• Log P: 5.313407
• 摩尔折射率: 99.8655 cm^3
• 极化性: 38.52355 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 5.44
• LOG S: -5.41
• 溶解度: 1.26e-03 g/l

详细说明

DrugBank - DB07678

Drug information: experimental