(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-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetate

• ChemBase编号: 186877
• 分子式: C46H60O5
• 平均质量: 692.9656
• 单一同位素质量: 692.44407502
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)O[C@@H]1CC2=CC[C@H]3[C@H]4[C@@]([C@H](CC4)[C@@H](CCCC(C)C)C)(CC[C@@H]3[C@]2(CC1)C)C)Cc1ccccc1
• 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)c(c2C)Cc1ccccc1)C)C
• InChI: InChI=1S/C46H60O5/c1-29(2)11-10-12-30(3)39-19-20-40-37-17-15-33-26-35(21-23-45(33,5)41(37)22-24-46(39,40)6)50-43(47)28-49-34-16-18-36-31(4)38(44(48)51-42(36)27-34)25-32-13-8-7-9-14-32/h7-9,13-16,18,27,29-30,35,37,39-41H,10-12,17,19-26,28H2,1-6H3/t30-,35+,37+,39-,40+,41+,45+,46-/m1/s1
• InChIKey: QBQLATUNXHRDMO-YOPNALNTSA-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-[(3-benzyl-4-methyl-2-oxo-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-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxy]acetate

登记号

• PubChem SID: 164242787
• PubChem CID: 16396681

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 11.154349
• LogD (pH = 7.4): 11.154349
• Log P: 11.154349
• 摩尔折射率: 204.5558 cm^3
• 极化性: 80.69236 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 12
• 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