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

• ChemBase编号: 187318
• 分子式: C39H54O5
• 平均质量: 602.84306
• 单一同位素质量: 602.39712483
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@@H](OC(=O)COc3cc5oc(=O)cc(c5cc3)C)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)cc2C)C)C
• InChI: InChI=1S/C39H54O5/c1-24(2)8-7-9-25(3)32-14-15-33-31-12-10-27-21-29(16-18-38(27,5)34(31)17-19-39(32,33)6)43-37(41)23-42-28-11-13-30-26(4)20-36(40)44-35(30)22-28/h10-11,13,20,22,24-25,29,31-34H,7-9,12,14-19,21,23H2,1-6H3/t25-,29+,31+,32-,33+,34+,38+,39-/m1/s1
• InChIKey: IZYSQEAJYKMVQY-ZJUJYQCMSA-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-[(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-[(4-methyl-2-oxochromen-7-yl)oxy]acetate

登记号

• PubChem SID: 164243228
• PubChem CID: 16396794

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 9.180427
• LogD (pH = 7.4): 9.180427
• Log P: 9.180427
• 摩尔折射率: 175.5027 cm^3
• 极化性: 69.23649 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 10
• 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