(1S,2R,5R,10S,11S,14R,15S)-13-(methanesulfonyloxy)-2,15-dimethyl-14-[(2R)-6-methyl-7-(triphenylmethoxy)heptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl benzoate

• ChemBase编号: 160965
• 分子式: C54H66O6S
• 平均质量: 843.16324
• 单一同位素质量: 842.45801083
• SMILES: C1[C@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC([C@@H]1[C@H](C)CCCC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)C)OS(=O)(=O)C)C)OC(=O)c1ccccc1
• Canonical SMILES: CC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)CCC[C@H]([C@H]1C(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)OS(=O)(=O)C)C
• InChI: InChI=1S/C54H66O6S/c1-38(37-58-54(41-23-12-7-13-24-41,42-25-14-8-15-26-42)43-27-16-9-17-28-43)19-18-20-39(2)50-49(60-61(5,56)57)36-48-46-30-29-44-35-45(59-51(55)40-21-10-6-11-22-40)31-33-52(44,3)47(46)32-34-53(48,50)4/h6-17,21-29,38-39,45-50H,18-20,30-37H2,1-5H3/t38?,39-,45-,46-,47+,48+,49?,50+,52+,53+/m1/s1
• InChIKey: XNQRCSONXLAQMW-VVPMVOLWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5R,10S,11S,14R,15S)-13-(methanesulfonyloxy)-2,15-dimethyl-14-[(2R)-6-methyl-7-(triphenylmethoxy)heptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl benzoate
• IUPAC传统名: (1S,2R,5R,10S,11S,14R,15S)-13-(methanesulfonyloxy)-2,15-dimethyl-14-[(2R)-6-methyl-7-(triphenylmethoxy)heptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl benzoate
• 别名: 3-O-Benzoyl-16-O-mesyl-26-O-trityl 16,26-Dihydroxy Cholesterol

登记号

• PubChem SID: 162255100
• PubChem CID: 71313561

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 12.676945
• LogD (pH = 7.4): 12.676945
• Log P: 12.676945
• 摩尔折射率: 246.4366 cm^3
• 极化性: 97.5148 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - B208205

Intermediate in the production of cholesterol metabolites.