3-(5-hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl)-2-methylpropane-1,2-diol

• ChemBase编号: 105079
• 分子式: C44H70O12
• 平均质量: 791.0194
• 单一同位素质量: 790.48672768
• SMILES: CC1CCC2(CCCCO2)OC1C(C)CC(O)C1OC2CCC3(CCC(O3)/C=C/C(C)C3CC(=CC4(OC(CCC4O)CC(C)(O)CO)O3)C)OC2C(O)C1=C
• Canonical SMILES: OCC(CC1CCC(C2(O1)C=C(C)CC(O2)C(/C=C/C1CCC2(O1)CCC1C(O2)C(O)C(=C)C(O1)C(CC(C1OC2(CCCCO2)CCC1C)C)O)C)O)(O)C
• InChI: InChI=1S/C44H70O12/c1-26-21-35(54-44(23-26)36(47)12-11-32(53-44)24-41(6,49)25-45)27(2)9-10-31-14-18-43(52-31)19-15-34-40(56-43)37(48)30(5)39(51-34)33(46)22-29(4)38-28(3)13-17-42(55-38)16-7-8-20-50-42/h9-10,23,27-29,31-40,45-49H,5,7-8,11-22,24-25H2,1-4,6H3
• InChIKey: ZZNQQYSOWRXXJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl)-2-methylpropane-1,2-diol
• IUPAC传统名: 3-(5-hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl)-2-methylpropane-1,2-diol
• 别名: OKADAOL

登记号

• CAS号: 131959-12-1
• PubChem SID: 162092251
• PubChem CID: 14130882

理论计算性质

• Acid pKa: 12.925707
• 质子受体: 12
• 质子供体: 5
• LogD (pH = 5.5): 4.6622825
• LogD (pH = 7.4): 4.662281
• Log P: 4.6622825
• 摩尔折射率: 210.8381 cm^3
• 极化性: 83.95349 Å^3
• 极化表面积: 165.76 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

• 纯度: ≥98%

详细说明

MP Biomedicals - 02158385

Purity ≥ 98%
Okadaic acid analog
Serine/Threonine protein phosphatase inhibitor.