31867-59-1 ((Diphosphoric acid,P-(3,7,11,15,19,23,27,31,35,39,43-undecamethyl-2,6,10,14,18,22,26,30,34,38,42-tetratetracontaundecaen-1-yl)ester)

结构式：

Diphosphoric acid,P-(3,7,11,15,19,23,27,31,35,39,43-undecamethyl-2,6,10,14,18,22,26,30,34,38,42-tetratetracontaundecaen-1-yl)esterMOL文件

CAS号：

31867-59-1

英文名称：

Diphosphoric acid,P-(3,7,11,15,19,23,27,31,35,39,43-undecamethyl-2,6,10,14,18,22,26,30,34,38,42-tetratetracontaundecaen-1-yl)ester

分子式：

C₅₅H₉₂O₇P₂

分子量：

927.262319564819

Diphosphoric acid,P-(3,7,11,15,19,23,27,31,35,39,43-undecamethyl-2,6,10,14,18,22,26,30,34,38,42-tetratetracontaundecaen-1-yl)ester(31867-59-1)名称与标识符

名称

中文别名：

膦酰3,7,11,15,19,23,27,31,35,39,43-十一甲基四十四碳-2,6,10,14,18,22,26,30,34,38,42-十一碳烯基磷酸氢酯;

英文别名：

Diphosphoric acid,P-(3,7,11,15,19,23,27,31,35,39,43-undecamethyl-2,6,10,14,18,22,26,30,34,38,42-tetratetracontaundecaen-1-yl)ester;phosphono [(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] hydrogen phosphate;UndPP;undecaprenyl diphosphate;Diphosphoric acid, mono(3,7,11,15,19,23,27,31,35,39,43-undecamethyl-2,6,10,14,18,22,26,30,34,38,42-tetratetracontaundecaenyl) ester;CHEBI:17047;31867-59-1;bactoprenyl pyrophosphate;undecaprenyl-PP;undecaprenyl pyrophosphate;DTXSID501029349;undecaprenyl trihydrogen diphosphate;3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl trihydrogen diphosphate;(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl trihydrogen diphosphate;Q5008233;CHEBI:53042;LMPR03030004;C55-isoprenyl pyrophosphate;all-trans-undecaprenyl diphosphate;23-13-2;Diphosphoric acid mono(3,7,11,15,19,23,27,31,35,39,43-undecamethyl-2,6,10,14,18,22,26,30,34,38,42-tetratetracontaundecaenyl) ester;

标识符

InChIKey：

NTXGVHCCXVHYCL-RDQGWRCRSA-N

Inchi：

1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+

SMILES：

P(=O)(O)(OP(=O)(O)O)OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C

Diphosphoric acid,P-(3,7,11,15,19,23,27,31,35,39,43-undecamethyl-2,6,10,14,18,22,26,30,34,38,42-tetratetracontaundecaen-1-yl)ester(31867-59-1)物化性质

实验特性

LogP : 18.44390
PSA : 132.91000
折射率 : 1.517
沸点 : 891.4°C at 760 mmHg
闪点 : 492.9°C
密度 : 1.01

计算特性

精确分子量 : 926.632
氢键供体数量 : 3
氢键受体数量 : 7
可旋转化学键数量 : 35
同位素质量 : 926.632
重原子数量 : 64
复杂度 : 1800
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 : 0
确定化学键立构中心数量 : 10
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） : 17.4
拓扑分子极性表面积 : 113A^2

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31867-59-1 ((Diphosphoric acid,P-(3,7,11,15,19,23,27,31,35,39,43-undecamethyl-2,6,10,14,18,22,26,30,34,38,42-tetratetracontaundecaen-1-yl)ester)

Diphosphoric acid,P-(3,7,11,15,19,23,27,31,35,39,43-undecamethyl-2,6,10,14,18,22,26,30,34,38,42-tetratetracontaundecaen-1-yl)ester(31867-59-1)名称与标识符

名称

标识符

Diphosphoric acid,P-(3,7,11,15,19,23,27,31,35,39,43-undecamethyl-2,6,10,14,18,22,26,30,34,38,42-tetratetracontaundecaen-1-yl)ester(31867-59-1)物化性质

实验特性

计算特性

目录