methyl 2-hydroxy-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-methylpropanoate

• ChemBase编号: 105078
• 分子式: C45H70O13
• 平均质量: 819.0295
• 单一同位素质量: 818.4816423
• SMILES: COC(=O)C(C)(O)CC1CCC(O)C2(O1)OC(CC(=C2)C)C(C)/C=C/C1CCC2(CCC3OC(C(O)CC(C)C4OC5(CCCCO5)CCC4C)C(=C)C(O)C3O2)O1
• Canonical SMILES: COC(=O)C(CC1CCC(C2(O1)OC(CC(=C2)C)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/C45H70O13/c1-26-22-35(56-45(24-26)36(47)13-12-32(55-45)25-42(6,50)41(49)51-7)27(2)10-11-31-15-19-44(54-31)20-16-34-40(58-44)37(48)30(5)39(53-34)33(46)23-29(4)38-28(3)14-18-43(57-38)17-8-9-21-52-43/h10-11,24,27-29,31-40,46-48,50H,5,8-9,12-23,25H2,1-4,6-7H3
• InChIKey: BVEXVMARIREFTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-hydroxy-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-methylpropanoate
• IUPAC传统名: methyl 2-hydroxy-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-methylpropanoate
• 别名: METHYL OKADAATE

登记号

• CAS号: 78111-14-5
• PubChem SID: 162092330
• PubChem CID: 6161512

理论计算性质

• Acid pKa: 12.3764
• 质子受体: 12
• 质子供体: 4
• LogD (pH = 5.5): 5.28064
• LogD (pH = 7.4): 5.280636
• Log P: 5.28064
• 摩尔折射率: 215.5497 cm^3
• 极化性: 85.96544 Å^3
• 极化表面积: 171.83 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

• 纯度: ≥98%

详细说明

MP Biomedicals - 02158383

Purity ≥ 98%
Serine/Threonine protein phosphatase inhibitor