40666-16-8 (氟前列醇,Fluprostenol)

CAS号:
40666-16-8
中文名称:
氟前列醇
英文名称:
Fluprostenol
安全信息:
分子式:
C23H29F3O6
分子量:
458.467978239059

氟前列醇(40666-16-8)名称与标识符

名称

中文别名:
氟前列醇;(5Z)-rel-7-[(1R,2R,3R,5S)-3,5-二羟基-2-[(1E,3R)-3-羟基-4-[3-(三氟甲基)苯氧基]-1-丁烯基]环戊基]-5-庚烯酸;
英文别名:
Fluprostenol;(5Z)-rel-7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-butenyl]cyclopentyl]-5-heptenoic acid;(+/-)16-(M-TRIFLUOROMETHYLPHENOXY)-TETRANOR-PROSTAGLANDIN F2ALPHA;(+/-)-9ALPHA,11ALPHA,15R-TRIHYDROXY-16-(3-(TRIFLUOROMETHYL)PHENOXY)-17,18,19, 20-TET;(Z)-7-(3,5-dihydroxy-2-((E)-3-hydroxy-4-(3-(trifluoromethyl)phenoxy)but-1-enyl)cyclopentyl)hept-5-enoic acid;FLUPROSTENOL, ETHANOL SOLUTION;(±)-16-(3-Trifluoromethylphenoxy)tetranorprostaglandin F2α;DTXCID5026122;NCGC00160386-04;UNII-358S7VUE5N;HMS1989C18;FLUPROSTENOL [INN];EX-A3612;Tox21_111778;AKOS024458212;(Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((R,E)-3-hydroxy-4-(3-(trifluoromethyl)phenoxy)but-1-en-1-yl)cyclopentyl)hept-5-enoic acid;(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid;SCHEMBL230607;NCGC00160386-02;BSPBio_001336;[3H](+)-fluprostenol;GTPL3417;HMS1791C18;HMS1361C18;HY-108560;Fluprostenol Travoprost acid;(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl]cyclopentyl]hept-5-enoic acid;HMS3402C18;5-HEPTENOIC ACID, 7-(3,5-DIHYDROXY-2-(3-HYDROXY-4-(3-(TRIFLUOROMETHYL)PHENOXY)-1-BUTENYL)CYCLOPENTYL)-, (1.ALPHA.(Z),2.BETA.(1E,3R*),3.ALPHA.,5.ALPHA.)-;EINECS 255-029-3;Fluprostenolum;16-(m-Trifluoromethylphenoxy)-17,18,19,20-tetranorprostaglandin F2alpha;BRD-K31611373-001-02-7;UNII-MEH3MCE8X1;ICI 81008;MFCD03427566;(+)-fluprostenol;DB11519;BML2-G08;NCGC00160386-01;CS-0029169;16-(M-TRIFLUOROMETHYLPHENOXY)-17,18,19,20-TETRANORPROSTAGLANDIN F2.ALPHA.;ICI 81,008;5-Heptenoic acid, 7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((1E,3R)-3-hydroxy-4-(3-(trifluoromethyl)phenoxy)-1-buten-1-yl)cyclopentyl)-, (5Z)-;(5Z ,13E )-(9S,11R,15R )-9,11,15-Trihydroxy-16-(m-trifluoromethylphenoxy)-17,18,19,20-tetranor-5,13-prostadienoic acid;(+/-)-(Z)-7-((1R*,2R*,3R*,5S*)-3,5-DIHYDROXY-2-((E)-(3R*)-3-HYDROXY-4-((.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-M-TOLYL)OXY)-1-BUTENYL)CYCLOPENTYL)-5-HEPTENOATE;Fluprostenol 10 mg/mL in ethanol;CHEBI:60782;(5Z)-7-((1R,2R,3R,5S)-2-((R,E)-4-(3-(trifluoromethyl)phenoxy)-3-hydroxybut-1-enyl)-3,5-dihydroxycyclopentyl)hept-5-enoic acid;FLUPROSTENOL [MI];5-HEPTENOIC ACID, 7-(3,5-DIHYDROXY-2-(3-HYDROXY-4-(3-(TRIFLUOROMETHYL)PHENOXY)-1-BUTENYL)CYCLOPENTYL)-(1.ALPHA.(Z),2.BETA.(1E,3R*),3.ALPHA.,5.ALPHA.)-,(+/-)-;[1R-[1alpha(Z),2beta(1E,3R*),3alpha,5alpha]]-7-[3,5-Dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-butenyl]cyclopentyl]-5-heptenoic Acid;rac-(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl}cyclopentyl]hept-5-enoic acid;travoprost acid;ICI-81008;(+/-)-Fluprostenol;BDBM50206025;MS-28380;ICI 80,008 FREE ACID;Q27077691;CAS-40666-16-8;Fluprostenolum [INN-Latin];Fluprostenol, (+)-;IDI1_033806;BT176360;[3H]-(+)-fluprostenol;HMS3648H08;MEH3MCE8X1;358S7VUE5N;CHEMBL1201379;ICI-80008 FREE ACID;Fluoprostenol;SR-01000946504-1;GTPL1940;54276-17-4;(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-butenyl]cyclopentyl]-5-heptenoic Acid;(5Z)-7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl]cyclopentyl]-5-heptenoic acid;(+/-)-16-(3-Trifluoromethylphenoxy)tetranorprostaglandin F2alpha;SR-01000946504;5-HEPTENOIC ACID, 7-((1R,2R,3R,5S)-3,5-DIHYDROXY-2-((1E,3R)-3-HYDROXY-4-(3-(TRIFLUOROMETHYL)PHENOXY)-1-BUTEN-1-YL)CYCLOPENTYL)-, (5Z)-REL-;AL-5848;Fluprostenol [INN:BAN];travoprost free acid;40666-16-8;NCGC00160386-05;DTXSID7046122;G90905;(A+/-)-Fluprostenol;DA-68970;

标识符

MDL:
MFCD03427566
InChIKey:
WWSWYXNVCBLWNZ-QIZQQNKQSA-N
Inchi:
1S/C23H29F3O6/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1
SMILES:
FC(C1=CC=CC(=C1)OC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O)(F)F

氟前列醇(40666-16-8)物化性质

实验特性

  • LogP : 3.56040
  • PSA : 107.22000
  • 折射率 : 1.575
  • 沸点 : 608 °C at 760 mmHg
  • 熔点 : Not available
  • 蒸气压 : 0.0±1.8 mmHg at 25°C
  • 闪点 : 321.5 °C
  • 浓度 : 10 mg/mL in ethanol
  • 颜色与性状 : 无色油状液体
  • 密度 : 1.335

计算特性

  • 精确分子量 : 458.192
  • 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 : 458.192
  • 重原子数量 : 32
  • 复杂度 : 636
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 5
  • 不确定原子立构中心数量 : 0
  • 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) : 2.9
  • 拓扑分子极性表面积 : 107A^2

氟前列醇(40666-16-8)国际标准相关数据

EINECS:
200-578-6

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