(1S,10R,11S,15S)-15-methyl-14-{3-methyl-3-[(2-methylbutan-2-yl)peroxy]but-1-yn-1-yl}-5-[(2-methylprop-2-enoyl)oxy]tetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl 2-methylprop-2-enoate

• ChemBase编号: 198930
• 分子式: C36H48O6
• 平均质量: 576.76272
• 单一同位素质量: 576.34508926
• SMILES: C1([C@@]2([C@H]([C@H]3[C@@H](c4c(cc(OC(=O)C(=C)C)cc4)CC3)CC2)CC1)C)(C#CC(OOC(CC)(C)C)(C)C)OC(=O)C(=C)C
• Canonical SMILES: CCC(OOC(C#CC1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC(=O)C(=C)C)OC(=O)C(=C)C)(C)C)(C)C
• InChI: InChI=1S/C36H48O6/c1-11-33(6,7)41-42-34(8,9)20-21-36(40-32(38)24(4)5)19-17-30-29-14-12-25-22-26(39-31(37)23(2)3)13-15-27(25)28(29)16-18-35(30,36)10/h13,15,22,28-30H,2,4,11-12,14,16-19H2,1,3,5-10H3/t28-,29-,30+,35+,36?/m1/s1
• InChIKey: XSWFWWRZCMSVDA-HXDQERSPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,10R,11S,15S)-15-methyl-14-{3-methyl-3-[(2-methylbutan-2-yl)peroxy]but-1-yn-1-yl}-5-[(2-methylprop-2-enoyl)oxy]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl 2-methylprop-2-enoate
• IUPAC传统名: (1S,10R,11S,15S)-15-methyl-14-{3-methyl-3-[(2-methylbutan-2-yl)peroxy]but-1-yn-1-yl}-5-[(2-methylprop-2-enoyl)oxy]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl 2-methylprop-2-enoate

登记号

• PubChem SID: 164254840
• PubChem CID: 16399290

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 9.676248
• LogD (pH = 7.4): 9.676248
• Log P: 9.676248
• 摩尔折射率: 164.1817 cm^3
• 极化性: 64.54479 Å^3
• 极化表面积: 71.06 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