(1S,2R,5S,10S,11S,14S,15S)-14-[(2R)-2-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

• ChemBase编号: 4256
• 分子式: C27H46O2
• 平均质量: 402.65294
• 单一同位素质量: 402.34978071
• SMILES: CC(C)CCCC(C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• Canonical SMILES: CC(CCCC([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)(O)C)C
• InChI: InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27+/m0/s1
• InChIKey: MCKLJFJEQRYRQT-MGNSQDQZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,10S,11S,14S,15S)-14-[(2R)-2-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol
• IUPAC传统名: 20a-hydroxy cholesterol
• 别名: (3BETA,20R)-CHOLEST-5-ENE-3,20-DIOL

登记号

• PubChem SID: 46508206; 160967688
• PubChem CID: 440711

理论计算性质

JChem

• Acid pKa: 18.20429
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.7976813
• LogD (pH = 7.4): 5.797682
• Log P: 5.797682
• 摩尔折射率: 122.2986 cm^3
• 极化性: 48.564686 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 6.06
• LOG S: -5.85
• 溶解度: 5.71e-04 g/l

详细说明

DrugBank - DB04704

Drug information: experimental