7-[(1R,2R)-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-{4-methoxy-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}heptanamide

• ChemBase编号: 188964
• 分子式: C33H43NO5
• 平均质量: 533.69822
• 单一同位素质量: 533.31412348
• SMILES: c12c(c3c(o1)cccc3)cc(c(c2)NC(=O)CCCCCC[C@H]1C(=O)CC[C@@H]1/C=C/[C@H](O)CCCCC)OC
• Canonical SMILES: CCCCC[C@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)Nc1cc2oc3c(c2cc1OC)cccc3)O
• InChI: InChI=1S/C33H43NO5/c1-3-4-7-12-24(35)19-17-23-18-20-29(36)25(23)13-8-5-6-9-16-33(37)34-28-22-31-27(21-32(28)38-2)26-14-10-11-15-30(26)39-31/h10-11,14-15,17,19,21-25,35H,3-9,12-13,16,18,20H2,1-2H3,(H,34,37)/b19-17+/t23-,24+,25+/m0/s1
• InChIKey: LWNSHGGRSVBUSK-UFRASYIASA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1R,2R)-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-{4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}heptanamide
• IUPAC传统名: 7-[(1R,2R)-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-{4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}heptanamide

登记号

• PubChem SID: 164244874
• PubChem CID: 16397223

理论计算性质

• Acid pKa: 12.009568
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 7.1946807
• LogD (pH = 7.4): 7.1946707
• Log P: 7.194681
• 摩尔折射率: 156.7893 cm^3
• 极化性: 62.522373 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds