(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetate

• ChemBase编号: 187450
• 分子式: C44H56O5
• 平均质量: 664.91244
• 单一同位素质量: 664.41277489
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@@H](OC(=O)COc3cc5c(c(cc(=O)o5)c5ccccc5)cc3)CC4)C)CC2)CC[C@@H]1[C@@H](CCCC(C)C)C)C
• Canonical SMILES: CC(CCC[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)COc1ccc2c(c1)oc(=O)cc2c1ccccc1)C)C
• InChI: InChI=1S/C44H56O5/c1-28(2)10-9-11-29(3)37-18-19-38-35-16-14-31-24-33(20-22-43(31,4)39(35)21-23-44(37,38)5)48-42(46)27-47-32-15-17-34-36(30-12-7-6-8-13-30)26-41(45)49-40(34)25-32/h6-8,12-15,17,25-26,28-29,33,35,37-39H,9-11,16,18-24,27H2,1-5H3/t29-,33+,35+,37-,38+,39+,43+,44-/m1/s1
• InChIKey: BVLGDALJKFDSIM-BAVAXVQKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetate
• IUPAC传统名: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 2-[(2-oxo-4-phenylchromen-7-yl)oxy]acetate

登记号

• PubChem SID: 164243360
• PubChem CID: 16396825

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 10.31423
• LogD (pH = 7.4): 10.31423
• Log P: 10.31423
• 摩尔折射率: 204.7734 cm^3
• 极化性: 76.99519 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds