(1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18Z,20Z,22R,25S,27R,28S)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,9,13-trione

• ChemBase编号: 72701
• 分子式: C45H74O11
• 平均质量: 791.06246
• 单一同位素质量: 790.52311319
• SMILES: C1C[C@]2(O[C@H]([C@H]1C)C[C@@H](C)O)[C@H]([C@H]1C([C@@H](O2)CC[C@@H](/C=C\C=C/C[C@H]([C@@H]([C@@](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](/C=C/C(=O)O1)C)O)C)C)O)C)(C)O)O)C)CC)C)C
• Canonical SMILES: CC[C@@H]1/C=C\C=C/C[C@@H](C)[C@H](O)[C@@](C)(O)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@H]([C@@H]([C@H](/C=C/C(=O)O[C@@H]2C([C@H](CC1)O[C@]1(CC[C@@H]([C@@H](O1)C[C@H](O)C)C)[C@H]2C)C)C)O)C
• InChI: InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13-,17-15-,21-18+/t25-,26-,27+,28+,29?,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m0/s1
• InChIKey: MNULEGDCPYONBU-WFTQPAASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18Z,20Z,22R,25S,27R,28S)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,9,13-trione
• IUPAC传统名: (1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18Z,20Z,22R,25S,27R,28S)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,9,13-trione
• 别名: BRN 5702132; RP-32705; Oligomycin A

登记号

• CAS号: 579-13-5
• PubChem SID: 162037622
• PubChem CID: 46930990

理论计算性质

• Acid pKa: 12.26453
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): 7.4476266
• LogD (pH = 7.4): 7.447621
• Log P: 7.4476266
• 摩尔折射率: 219.2278 cm^3
• 极化性: 86.11735 Å^3
• 极化表面积: 180.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: -20°C

药理学性质

• 作用靶点: ATPase

产品相关信息

• 成盐信息: Free Base

详细说明

Selleck Chemicals - S1478

Research Area: Infection
Biological Activity:
Oligomycins are macrolides created by Streptomyces that can be poisonous to other organisms. Oligomycin is an inhibitor of ATP synthase. In oxidative phosphorylation research, it is used to prevent state 3 (phosphorylating) respiration. [1]

参考文献

• http://en.wikipedia.org/wiki/Oligomycin