(1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-yl benzoate

• ChemBase编号: 108118
• 分子式: C34H48O2
• 平均质量: 488.74372
• 单一同位素质量: 488.36543078
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)c1ccccc1
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)c1ccccc1)C)C
• InChI: InChI=1S/C34H48O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-15,23-24,27,29-31H,9-11,16-22H2,1-5H3/t24-,27+,29-,30+,31+,33+,34-/m1/s1
• InChIKey: IHOQNBAZWVTKFK-BVBBTSNESA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-yl benzoate
• IUPAC传统名: 7-dehydrocholesteryl benzoate
• 别名: 7-DEHYDROCHOLESTERYL BENZOATE

登记号

• CAS号: 1182-06-5
• EC号: 214-653-6
• PubChem SID: 162094047
• PubChem CID: 102013

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 9.202609
• LogD (pH = 7.4): 9.202609
• Log P: 9.202609
• 摩尔折射率: 151.2885 cm^3
• 极化性: 59.297287 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 05206122

MP Biomedicals Rare Chemical collection