116-22-3 ((1-Phenanthrenecarboxylicacid,1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-,1,1'-(oxydi-2,1-ethanediyl) ester, (1R,1'R,4aS,4'aS,4bS,4'bS,7S,7'S,10aR,10'aR)-)

结构式：

1-Phenanthrenecarboxylicacid,1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-,1,1'-(oxydi-2,1-ethanediyl) ester, (1R,1'R,4aS,4'aS,4bS,4'bS,7S,7'S,10aR,10'aR)-MOL文件

CAS号：

116-22-3

英文名称：

1-Phenanthrenecarboxylicacid,1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-,1,1'-(oxydi-2,1-ethanediyl) ester, (1R,1'R,4aS,4'aS,4bS,4'bS,7S,7'S,10aR,10'aR)-

分子式：

C₄₄H₇₀O₅

分子量：

679.023614406586

1-Phenanthrenecarboxylicacid,1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-,1,1'-(oxydi-2,1-ethanediyl) ester, (1R,1'R,4aS,4'aS,4bS,4'bS,7S,7'S,10aR,10'aR)-(116-22-3)名称与标识符

名称

英文别名：

1-Phenanthrenecarboxylicacid,1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-,1,1'-(oxydi-2,1-ethanediyl) ester, (1R,1'R,4aS,4'aS,4bS,4'bS,7S,7'S,10aR,10'aR)-;1-Phenanthrenecarboxylicacid,1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-,1,1'-(oxydi-2,1-ethane;1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, oxydi-2,1-ethanediyl ester, (1R,1'R,4aS,4'aS,4bS,4'bS,7S,7'S,10aR,10'aR)-;oxydiethane-2,1-diyl bisabiet-8(14)-en-18-oate;DTXSID10921893;Oxydi(ethane-2,1-diyl) diabiet-8(14)-en-18-oate;EINECS 204-131-6;NS00041273;116-22-3;1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, 1,1'-(oxydi-2,1-ethanediyl) ester, (1R,1'R,4aS,4'aS,4bS,4'bS,7S,7'S,10aR,10'aR)-;

标识符

InChIKey：

QSWONYVPBOBZDL-UHFFFAOYSA-N

Inchi：

1S/C44H70O5/c1-29(2)31-11-15-35-33(27-31)13-17-37-41(35,5)19-9-21-43(37,7)39(45)48-25-23-47-24-26-49-40(46)44(8)22-10-20-42(6)36-16-12-32(30(3)4)28-34(36)14-18-38(42)44/h27-32,35-38H,9-26H2,1-8H3

SMILES：

O(CCOCCOC(C1(C)CCCC2(C)C3CCC(C(C)C)C=C3CCC21)=O)C(C1(C)CCCC2(C)C3CCC(C(C)C)C=C3CCC21)=O

1-Phenanthrenecarboxylicacid,1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-,1,1'-(oxydi-2,1-ethanediyl) ester, (1R,1'R,4aS,4'aS,4bS,4'bS,7S,7'S,10aR,10'aR)-(116-22-3)物化性质

实验特性

PSA : 61.83
折射率 : 1.535
沸点 : 700.3°C at 760 mmHg
闪点 : 277.7°C
密度 : 1.06

计算特性

精确分子量 : 678.5226
氢键供体数量 : 0
氢键受体数量 : 5
可旋转化学键数量 : 12
同位素质量 : 678.522
重原子数量 : 49
复杂度 : 1180
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 10
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 11.3
拓扑分子极性表面积 : 61.8Å²

7372-30-7(熊果酸乙酸酯) 107660-10-6(3-beta-羟基齐墩果酸丁酸酯) 130289-37-1(2-乙酰氧基科罗索酸) 152507-67-0(齐墩果酸丁酯) 892869-47-5(齐墩果酸羧丙基酯) 892869-48-6(齐墩果酸羟乙酯) 795310-80-4(4-(3-甲基-1,2,4-氧杂二唑-5-基)哌啶盐酸盐) 79598-73-5(顺式-3-羟基环戊烷羧酸甲酯)

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116-22-3 ((1-Phenanthrenecarboxylicacid,1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-,1,1'-(oxydi-2,1-ethanediyl) ester, (1R,1'R,4aS,4'aS,4bS,4'bS,7S,7'S,10aR,10'aR)-)

1-Phenanthrenecarboxylicacid,1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-,1,1'-(oxydi-2,1-ethanediyl) ester, (1R,1'R,4aS,4'aS,4bS,4'bS,7S,7'S,10aR,10'aR)-(116-22-3)名称与标识符

名称

标识符

1-Phenanthrenecarboxylicacid,1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-,1,1'-(oxydi-2,1-ethanediyl) ester, (1R,1'R,4aS,4'aS,4bS,4'bS,7S,7'S,10aR,10'aR)-(116-22-3)物化性质

实验特性

计算特性

目录