(1S,2R,5R,10S,11S,14R,15S)-2,15-dimethyl-14-[(2S)-1-oxopropan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase编号: 169391
• 分子式: C24H36O3
• 平均质量: 372.54084
• 单一同位素质量: 372.26644501
• 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)C=O)C)OC(=O)C
• Canonical SMILES: O=C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@H](C2)OC(=O)C)C
• InChI: InChI=1S/C24H36O3/c1-15(14-25)20-7-8-21-19-6-5-17-13-18(27-16(2)26)9-11-23(17,3)22(19)10-12-24(20,21)4/h5,14-15,18-22H,6-13H2,1-4H3/t15-,18-,19+,20-,21+,22+,23+,24-/m1/s1
• InChIKey: PMIMJUQRBDTHBT-NGWDOLKVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5R,10S,11S,14R,15S)-2,15-dimethyl-14-[(2S)-1-oxopropan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC传统名: (1S,2R,5R,10S,11S,14R,15S)-2,15-dimethyl-14-[(2S)-1-oxopropan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• 别名: (3β,20S)-3-(Acetyloxy)pregn-5-ene-20-carboxaldehyde; (20S)-3β-Acetoxypregn-5-ene-20-carboxaldehyde; 3β-Acetoxy-22,23-dinorchol-5-en-24-al; 3β-Acetoxybisnor-5-cholen-22-al; (3β,20S)-20-Formyl-3-hydroxy-5-pregnene 3-O-AcetateDiscontinued

登记号

• CAS号: 10211-88-8
• PubChem SID: 162263523
• PubChem CID: 71316943

理论计算性质

• Acid pKa: 16.085394
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.26583
• LogD (pH = 7.4): 4.26583
• Log P: 4.26583
• 摩尔折射率: 107.5813 cm^3
• 极化性: 42.612507 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Benzene; Ethyl Acetate
• 外观: White Solid

安全信息

• 保存条件: -20°C Freezer