(1S,2R,5R,10S,11S,14R,15S)-13-hydroxy-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: 161311
• 分子式: C53H64O4
• 平均质量: 765.07286
• 单一同位素质量: 764.48046053
• 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)O)C)OC(=O)c1ccccc1
• Canonical SMILES: CC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)CCC[C@H]([C@H]1C(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/C53H64O4/c1-37(36-56-53(40-22-11-6-12-23-40,41-24-13-7-14-25-41)42-26-15-8-16-27-42)18-17-19-38(2)49-48(54)35-47-45-29-28-43-34-44(57-50(55)39-20-9-5-10-21-39)30-32-51(43,3)46(45)31-33-52(47,49)4/h5-16,20-28,37-38,44-49,54H,17-19,29-36H2,1-4H3/t37?,38-,44-,45-,46+,47+,48?,49+,51+,52+/m1/s1
• InChIKey: OZCZPURAIZBMTG-ZADUOIEPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5R,10S,11S,14R,15S)-13-hydroxy-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-hydroxy-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-26-O-trityl 16,26-Dihydroxy Cholesterol

登记号

• PubChem SID: 162255446
• PubChem CID: 71313717

理论计算性质

• Acid pKa: 19.876358
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 12.740781
• LogD (pH = 7.4): 12.740781
• Log P: 12.740781
• 摩尔折射率: 233.6841 cm^3
• 极化性: 91.49063 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 14
• 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 - B209750

Intermediate in the production of cholesterol metabolites.