(1S,2R,5S,9S,10S,11S,15R)-9-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl benzoate

• ChemBase编号: 164726
• 分子式: C34H50O3
• 平均质量: 506.759
• 单一同位素质量: 506.37599546
• SMILES: C1[C@@H](CC2=C[C@H]([C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CCC1[C@@H](CCCC(C)C)C)C)O)OC(=O)c1ccccc1
• Canonical SMILES: CC(CCC[C@H](C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)C=C2[C@]1(C)CC[C@@H](C2)OC(=O)c1ccccc1)C)C
• InChI: InChI=1S/C34H50O3/c1-22(2)10-9-11-23(3)27-14-15-28-31-29(17-19-34(27,28)5)33(4)18-16-26(20-25(33)21-30(31)35)37-32(36)24-12-7-6-8-13-24/h6-8,12-13,21-23,26-31,35H,9-11,14-20H2,1-5H3/t23-,26+,27?,28+,29+,30-,31+,33+,34-/m1/s1
• InChIKey: YAQOZGBTTMUPRW-SPKZKWMQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,9S,10S,11S,15R)-9-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-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,5S,9S,10S,11S,15R)-9-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl benzoate
• 别名: Cholest-5-ene-3β,7α-diol 3-Benzoate; 7α-Hydroxycholesterol 3β-Benzoate; (3β,7α)-Cholest-5-ene-3,7-diol 3-Benzoate

登记号

• CAS号: 40824-59-7
• PubChem SID: 162258861
• PubChem CID: 46781015

理论计算性质

• Acid pKa: 19.197128
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 8.455332
• LogD (pH = 7.4): 8.455332
• Log P: 8.455332
• 摩尔折射率: 151.877 cm^3
• 极化性: 60.121876 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: White Solid
• 熔点: 160.5-161.5°C