(4S,7S)-4-bromo-2,7,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

• ChemBase编号: 83670
• 分子式: C28H47BrO
• 平均质量: 479.57618
• 单一同位素质量: 478.28102812
• SMILES: O=C1[C@H](CC2([C@](C1)(CCC1C2CCC2(C1CCC2C(CCCC(C)C)C)C)C)C)Br
• Canonical SMILES: CC(CCCC(C1CCC2C1(C)CCC1C2CC[C@@]2(C1(C)C[C@H](Br)C(=O)C2)C)C)C
• InChI: InChI=1S/C28H47BrO/c1-18(2)8-7-9-19(3)21-10-11-22-20-12-14-26(4)17-25(30)24(29)16-28(26,6)23(20)13-15-27(21,22)5/h18-24H,7-17H2,1-6H3/t19?,20?,21?,22?,23?,24-,26-,27?,28?/m0/s1
• InChIKey: VJESLMVYXPLTHU-DEBJHCJYSA-N

名称和登记号

名称

• IUPAC标准名: (4S,7S)-4-bromo-2,7,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one
• IUPAC传统名: (4S,7S)-4-bromo-2,7,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one
• 别名: 2-bromo-17-(1,5-dimethylhexyl)-5,10,13-trimethylperhydrocyclopenta[a]phenanthren-3-one

登记号

• MDL号: MFCD00178331
• PubChem SID: 162070787
• PubChem CID: 71299475

理论计算性质

• Acid pKa: 18.063875
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 8.695038
• LogD (pH = 7.4): 8.695038
• Log P: 8.695038
• 摩尔折射率: 130.7402 cm^3
• 极化性: 52.01382 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false