(1S,2S,5S,7S,10R,11S,14R,15S)-5-(acetyloxy)-2,15-dimethyl-14-{3-methyl-3-[(2-methylpentan-2-yl)peroxy]but-1-yn-1-yl}tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl acetate

• ChemBase编号: 209780
• 分子式: C34H54O6
• 平均质量: 558.78896
• 单一同位素质量: 558.39203945
• SMILES: [C@]12([C@](C#CC(OOC(CCC)(C)C)(C)C)(OC(=O)C)CC[C@H]1[C@H]1[C@@H]([C@@]3([C@H](C[C@@H](OC(=O)C)CC3)CC1)C)CC2)C
• Canonical SMILES: CCCC(OOC(C#C[C@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)OC(=O)C)OC(=O)C)(C)C)(C)C
• InChI: InChI=1S/C34H54O6/c1-10-16-30(4,5)39-40-31(6,7)20-21-34(38-24(3)36)19-15-29-27-12-11-25-22-26(37-23(2)35)13-17-32(25,8)28(27)14-18-33(29,34)9/h25-29H,10-19,22H2,1-9H3/t25-,26-,27+,28-,29-,32-,33-,34-/m0/s1
• InChIKey: MQGVLLQFFLTSOQ-AAYHEZJSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,5S,7S,10R,11S,14R,15S)-5-(acetyloxy)-2,15-dimethyl-14-{3-methyl-3-[(2-methylpentan-2-yl)peroxy]but-1-yn-1-yl}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl acetate
• IUPAC传统名: (1S,2S,5S,7S,10R,11S,14R,15S)-5-(acetyloxy)-2,15-dimethyl-14-{3-methyl-3-[(2-methylpentan-2-yl)peroxy]but-1-yn-1-yl}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl acetate

登记号

• PubChem SID: 164265690
• PubChem CID: 16402953

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 7.339017
• LogD (pH = 7.4): 7.339017
• Log P: 7.339017
• 摩尔折射率: 155.4996 cm^3
• 极化性: 62.253334 Å^3
• 极化表面积: 71.06 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