496807-11-5 (Beraprost sodium | (Rac)-贝拉前列素钠,Beraprost sodium)

CAS号:
496807-11-5
中文名称:
Beraprost sodium | (Rac)-贝拉前列素钠
英文名称:
Beraprost sodium
分子式:
C24H29NaO5
分子量:
420.473838567734
简介:
Beraprost sodium 是一种前列环素类似物,是一种稳定且具有口服活性的 PGI2 前体。Beraprost sodium 是有效的血管扩张剂 (vasodilator),通过扩张肾血管,改善微循环而具有研究肺动脉高压的潜力。

Beraprost sodium | (Rac)-贝拉前列素钠(496807-11-5)名称与标识符

名称

英文别名:
Beraprost sodium, >=98% (HPLC);rel-Sodium 4-((1S,2S,3aR,8bR)-2-hydroxy-1-((3R,E)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]benzofuran-5-yl)butanoate;(1S,2S,3aR,8bR)-2,3,3a,8b-Tetrahydro-2-hydroxy-1-[(E,3R)-3-hydroxy-4-methyl-1-octen-6-yn-1-yl]-1H-cyclopenta[b]benzofuran-5-butanoic acid sodium salt;Sodium;4-[(1S,2S,3aR,8bR)-2-hydroxy-1-[(E,3R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydr;Beraprost sodium;Beraprost sodium [USAN];Monosodium (1RS,2RS,3aSR,8bSR)-2,3,3a,8b-tetrahydro-2-hydroxy-1-[(1E,3SR,4RS)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-1H-cyclopenta[b]benzofuran-5-butanoate Monosodium (1RS,2RS,3aSR,8bSR)-2,3,3a,8b-tetrahydro-2-hydroxy-1-[(1E,3SR,4SR)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-1H-cyclopenta[b]benzofuran-5-butanoate;Careload LA;88475-69-8;TRK-100;Berasil;2,3,3A,8B-TETRAHYDRO-2-HYDROXY-1((E)-(3S)-3-HYDROXY-4-METHYL-1-OCTEN-6-YNYL)-1H-CYCLOPENTA(B)BENZOFURAN-5-BUTYRIC ACID SODIUM SALT;SCHEMBL22096;496807-11-5;Procylin (TN);YM-533;Dorner;SODIUM (+/-)-(1R,2R,3AS,8BS)-2,3,3A,8B-TETRAHYDRO-2-HYDROXY-1-((E)-(3S,4RS)-3-HYDROXY-4-METHYL-1-OCTEN-6-YNYL)-1H-CYCLOPENTA(B)BENZOFURAN-5-BUTYRATE;DTXSID2048585;Careload;UNII-15K99VDU5F;1290611-29-8;ML-1129;ML 1129;Berast;BERAPROST SODIUM (MART.);CAS-88475-69-8;Beraprost sodium salt;TRK-100STP;DB05229;sodium 4-((1R,2R,3aS,8bS)-2-hydroxy-1-((1E,3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl)-2,3,3a,8b-tetrahydro-1H-benzo(b)cyclopenta(d)furan-5-yl)butanoate;sodium 4-{(1R,2R,3aS,8bS)-2-hydroxy-1-[(1E,3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-5-yl}butanoate;Procylin;Sodium (+-)-(1R,2R,3aS,8bS)-2,3,3a,8b-tetrahydro-2-hydroxy-1-((E)-(3S,4RS)-3-hydroxy-4-methyl-1-octen-6-ynyl)-1H-cyclopenta(b)benzofuran-5-butyrate;BERAPROST SODIUM [JAN];Monosodium (1RS,2RS,3aSR,8bSR)-2,3,3a,8b-tetrahydro-2-hydroxy-1-((1E,3SR,4SR)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl)-1H-cyclopenta(b)benzofuran-5-butanoate;Q27888026;Monosodium (1RS,2RS,3aSR,8bSR)-2,3,3a,8b-tetrahydro-2-hydroxy-1-[(1E,3SR,4SR)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-1H-cyclopenta[b]benzofuran-5-butanoate;AKOS032949706;BERAPROST SODIUM [MART.];BERAPROST SODIUM SALT [MI];15K99VDU5F;sodium;4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate;Monosodium (1RS,2RS,3aSR,8bSR)-2,3,3a,8b-tetrahydro-2-hydroxy-1-((1E,3SR,4RS)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl)-1H-cyclopenta(b)benzofuran-5-butanoate Monosodium (1RS,2RS,3aSR,8bSR)-2,3,3a,8b-tetrahydro-2-hydroxy-1-((1E,3SR,4SR)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl)-1H-cyclopenta(b)benzofuran-5-butanoate;Sodium 4-((2R,3AS,8BS)-2-hydroxy-1-((3S,E)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl)-2,3,3a,8b-tetrahydro-1h-cyclopenta[b]benzofuran-5-y l)butanoate;Berasus LA;MDL 201129;Tox21_112914;AKOS027470142;J-524272;MDL-201129;beraprost Na;RU-55100;TRK 100;G12865;DTXCID2028511;NCGC00183097-01;EX-A4022;Beracle;Prorner;CHEBI:31270;Berastolin;1H-Cyclopenta(b)benzofuran-5-butanoic acid, 2,3,3a,8b-tetrahydro-2-hydroxy-1-(3-hydroxy-4-methyl-1-octen-6-ynyl)-, monosodium salt;BERAPROST SODIUM [WHO-DD];CHEMBL435883;Beraprost sodium [USAN:JAN];

标识符

InChIKey:
YTCZZXIRLARSET-WGMXHSAISA-M
Inchi:
1S/C24H30O5.Na/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28;/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28);/q;+1/p-1/b13-12+;/t15?,17-,19+,20+,21-,23-;/m1./s1
SMILES:
[Na+].O1C2C(CCCC(=O)[O-])=CC=CC=2[C@H]2[C@H](/C=C/[C@@H](C(C)CC#CC)O)[C@H](C[C@@H]12)O

Beraprost sodium | (Rac)-贝拉前列素钠(496807-11-5)物化性质

计算特性

  • 精确分子量 : 420.19126830g/mol
  • 氢键供体数量 : 2
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 8
  • 同位素质量 : 420.19126830g/mol
  • 重原子数量 : 30
  • 复杂度 : 665
  • 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 : 1
  • 确定化学键立构中心数量 : 1
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 2
  • 拓扑分子极性表面积 : 89.8

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