(2S,7S,15S)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl benzoate

• ChemBase编号: 119579
• 分子式: C28H38O4
• 平均质量: 438.59892
• 单一同位素质量: 438.2770097
• SMILES: [C@@]12(C(C3C([C@@]4([C@H](CC(OC(=O)C)CC4)CC3)C)CC2)CCC1OC(=O)c1ccccc1)C
• Canonical SMILES: CC(=O)OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CCC2OC(=O)c1ccccc1)C)C
• InChI: InChI=1S/C28H38O4/c1-18(29)31-21-13-15-27(2)20(17-21)9-10-22-23-11-12-25(28(23,3)16-14-24(22)27)32-26(30)19-7-5-4-6-8-19/h4-8,20-25H,9-17H2,1-3H3/t20-,21?,22?,23?,24?,25?,27-,28-/m0/s1
• InChIKey: MCVIVMYFDOKJSH-CMTFBUFXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,7S,15S)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl benzoate
• IUPAC传统名: (2S,7S,15S)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl benzoate
• 别名: (5S,10S,13S)-3-acetoxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl benzoate

登记号

• PubChem SID: 162107835
• PubChem CID: 16394594

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.140182
• LogD (pH = 7.4): 6.140182
• Log P: 6.140182
• 摩尔折射率: 123.6047 cm^3
• 极化性: 49.428753 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false