14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl acetate

• ChemBase编号: 85858
• 分子式: C23H34O3
• 平均质量: 358.51426
• 单一同位素质量: 358.25079495
• SMILES: O(C1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(=O)C)C)C)C(=O)C
• Canonical SMILES: CC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(=O)C)C)C1)C
• InChI: InChI=1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21H,6-13H2,1-4H3
• InChIKey: CRRKVZVYZQXICQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl acetate
• IUPAC传统名: pregnenolone acetate
• 别名: 17-acetyl-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate; Δ^5-Pregnen-3β-ol-20-one acetate; 3β-Acetoxy-5-pregnen-20-one; 3β-Hydroxy-5-pregnen-20-one 3-acetate; PREGNENOLONE ACETATE

登记号

• CAS号: 1778-02-5
• EC号: 217-212-6
• MDL号: MFCD00003627
• PubChem SID: 162072974
• PubChem CID: 15686

理论计算性质

• Acid pKa: 19.403038
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.022484
• LogD (pH = 7.4): 4.022484
• Log P: 4.022484
• 摩尔折射率: 102.908195 cm^3
• 极化性: 40.77005 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 148-150°C

安全信息

• 保存条件: Room Temperature (15-30°C)

详细说明

MP Biomedicals - 02102720

Crystalline