63783-09-5 ((5-Heptenoic acid, 7-[(2R,3S,4S)-tetrahydro-4,6-dihydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-pyran-3-yl]-, (5Z)-rel-)

结构式：

5-Heptenoic acid, 7-[(2R,3S,4S)-tetrahydro-4,6-dihydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-pyran-3-yl]-, (5Z)-rel-MOL文件

CAS号：

63783-09-5

英文名称：

5-Heptenoic acid, 7-[(2R,3S,4S)-tetrahydro-4,6-dihydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-pyran-3-yl]-, (5Z)-rel-

分子式：

C₂₀H₃₄O₆

分子量：

370.480367183685

5-Heptenoic acid, 7-[(2R,3S,4S)-tetrahydro-4,6-dihydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-pyran-3-yl]-, (5Z)-rel-(63783-09-5)名称与标识符

名称

英文别名：

HY-113331;HMS3648N08;Thromboxa-5,13-dien-1-oic acid, 9,11,15-trihydroxy-, (5Z,9alpha,13E,15S)-;CHEMBL1552426;5-Heptenoic acid, 7-[(2R,3S,4S)-tetrahydro-4,6-dihydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-pyran-3-yl]-, (5Z)-rel-;5-Heptenoic acid, 7-(tetrahydro-4,6-dihydroxy-2-(3-hydroxy-1-octenyl)-2H-pyran-3-yl)-, (2R-(2alpha(1E,3S*),3beta(Z),4beta,6alpha))-;9S,11,15S-trihydroxy-thromboxa-5Z,13E-dien-1-oic acid;SMP1_000294;SCHEMBL38223;Q3009646;NCGC00161306-01;XNRNNGPBEPRNAR-JQBLCGNGSA-N;63783-09-5;54397-85-2;BML2-B07;thromboxane B2;(5Z,13E,15S)-9alpha,11,15-trihydroxythromboxa-5,13-dien-1-oic acid;AS-78188;TXB2 (Thromboxane B2);PG Thromboxane B2;CHEBI:28728;BDBM82210;5-Heptenoicacid,7-[(2R,3S,4S)-tetrahydro-4,6-dihydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-pyran-3-yl]-,(5Z)-rel-;TXB2;CAS_54397-85-2;UNII-V94M3R26ZV;SR-01000946531-1;(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid;DTXSID60903947;CS-0059625;LMFA03030002;SR-01000946531;AKOS040758541;

标识符

MDL：

MFCD00135258

InChIKey：

XNRNNGPBEPRNAR-JQBLCGNGSA-N

Inchi：

1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1

SMILES：

C(O)(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(O)O[C@@H]1/C=C/[C@@H](O)CCCCC

5-Heptenoic acid, 7-[(2R,3S,4S)-tetrahydro-4,6-dihydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-pyran-3-yl]-, (5Z)-rel-(63783-09-5)物化性质

实验特性

沸点 : 582.5±50.0 °C(Predicted)
酸度系数(pKa) : 4.76±0.10(Predicted)
密度 : 1.171±0.06 g/cm3(Predicted)

计算特性

精确分子量 : 370.23553880g/mol
氢键供体数量 : 4
氢键受体数量 : 6
可旋转化学键数量 : 12
同位素质量 : 370.23553880g/mol
重原子数量 : 26
复杂度 : 448
同位素原子数量 : 0
确定原子立构中心数量 : 4
不确定原子立构中心数量 : 1
确定化学键立构中心数量 : 2
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） : 2.4
拓扑分子极性表面积 : 107Å²

5-Heptenoic acid, 7-[(2R,3S,4S)-tetrahydro-4,6-dihydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-pyran-3-yl]-, (5Z)-rel-(63783-09-5)推荐厂家更多厂家(1)

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5-Heptenoic acid, 7-[(2R,3S,4S)-tetrahydro-4,6-dihydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-pyran-3-yl]-, (5Z)-rel-(63783-09-5)相关文献

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