88911-35-7 ([3aS,(+)]-1,3aα,4,5,6,6aα-Hexahydro-5β-hydroxy-6α-[(1E,3S)-3-hydroxy-1-octenyl]pentalene-2-pentanoic acid,[3aS,(+)]-1,3aα,4,5,6,6aα-Hexahydro-5β-hydroxy-6α-[(1E,3S)-3-hydroxy-1-octenyl]pentalene-2-pentanoic acid)

快速询单

结构式：

[3aS,(+)]-1,3aα,4,5,6,6aα-Hexahydro-5β-hydroxy-6α-[(1E,3S)-3-hydroxy-1-octenyl]pentalene-2-pentanoic acidMOL文件

CAS号：

88911-35-7

中文名称：

[3aS,(+)]-1,3aα,4,5,6,6aα-Hexahydro-5β-hydroxy-6α-[(1E,3S)-3-hydroxy-1-octenyl]pentalene-2-pentanoic acid

英文名称：

[3aS,(+)]-1,3aα,4,5,6,6aα-Hexahydro-5β-hydroxy-6α-[(1E,3S)-3-hydroxy-1-octenyl]pentalene-2-pentanoic acid

分子式：

C₂₁H₃₄O₄

分子量：

350.492267131805

[3aS,(+)]-1,3aα,4,5,6,6aα-Hexahydro-5β-hydroxy-6α-[(1E,3S)-3-hydroxy-1-octenyl]pentalene-2-pentanoic acid(88911-35-7)名称与标识符

名称

中文别名：

[3aS,(+)]-1,3aα,4,5,6,6aα-Hexahydro-5β-hydroxy-6α-[(1E,3S)-3-hydroxy-1-octenyl]pentalene-2-pentanoic acid;

英文别名：

[3aS,(+)]-1,3aα,4,5,6,6aα-Hexahydro-5β-hydroxy-6α-[(1E,3S)-3-hydroxy-1-octenyl]pentalene-2-pentanoic acid;UNII-J2E3T1I1U9;J2E3T1I1U9;CLINPROST FREE ACID [MI];Clinprost acid;Isocarbacyclin;SCHEMBL15689904;2-Pentalenepentanoic acid, 1,3a,4,5,6,6a-hexahydro-5-hydroxy-6-[(1E,3S)-3-hydroxy-1-octenyl]-, (3aS,5R,6R,6aS)-;GTPL1934;CHEBI:231208;Q27893128;2-PENTALENEPENTANOIC ACID, 1,3A,4,5,6,6A-HEXAHYDRO-5-HYDROXY-6-((1E,3S)-3-HYDROXY-1-OCTENYL)-, (3AS,5R,6R,6AS)-;9(O)-METHANO-.DELTA.6(9)-PROSTAGLANDIN I1;TEI-7165;5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid;88911-35-7;2-Pentalenepentanoic acid, 1,3a,4,5,6,6a-hexahydro-5-hydroxy-6-(3-hydroxy-1-octenyl)-, (3aS-(3a-alpha,5-beta,6-alpha(1E,3R*),6a-alpha))-;(+)-ISOCARBACYCLIN;CHEMBL4522827;

标识符

InChIKey：

JANVYOZZTKSZGN-WCAFQOMDSA-N

Inchi：

1S/C21H34O4/c1-2-3-4-8-17(22)10-11-18-19-13-15(7-5-6-9-21(24)25)12-16(19)14-20(18)23/h10-12,16-20,22-23H,2-9,13-14H2,1H3,(H,24,25)/b11-10+/t16-,17-,18+,19-,20+/m0/s1

SMILES：

O[C@@H]1C[C@@H]2C=C(CCCCC(=O)O)C[C@@H]2[C@H]1/C=C/[C@H](CCCCC)O

[3aS,(+)]-1,3aα,4,5,6,6aα-Hexahydro-5β-hydroxy-6α-[(1E,3S)-3-hydroxy-1-octenyl]pentalene-2-pentanoic acid(88911-35-7)物化性质

实验特性

熔点 : 73-79°
比旋光度 : D25 +16° (c = 0.25 in MeOH)

计算特性

精确分子量 : 350.24570956Da
氢键供体数量 : 3
氢键受体数量 : 4
可旋转化学键数量 : 11
同位素质量 : 350.24570956Da
重原子数量 : 25
复杂度 : 482
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 : 1
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） : 3.4
拓扑分子极性表面积 : 77.8Å²

[3aS,(+)]-1,3aα,4,5,6,6aα-Hexahydro-5β-hydroxy-6α-[(1E,3S)-3-hydroxy-1-octenyl]pentalene-2-pentanoic acid(88911-35-7)相关文献

1. Exploration of ω-side chain addition strategies for the syntheses of isocarbacyclin and 15R-16-(m-tolyl)-17,18,19,20-tetranorisocarbacyclin
Neil A. Sheddan,Johann Mulzer Org. Biomol. Chem. 2006 4 4127
2. Novel synthetic strategies for the preparation of prostacyclin and prostaglandin analogues – off the beaten track
Neil A. Sheddan,Michael Czybowski,Johann Mulzer Chem. Commun. 2007 2107
3. A simple synthesis of (+)-isocarbacyclin via a convergent process
Shun-ichi Hashimoto,Tomohiro Shinoda,Shiro Ikegami J. Chem. Soc. Chem. Commun. 1988 1137
4. A new synthesis route to (+)-isocarbacyclin
Yasuhiro Torisawa,Hiromitsu Okabe,Shiro Ikegami J. Chem. Soc. Chem. Commun. 1984 1602
5. Chiral synthesis of a useful intermediate for (+)-isocarbacyclin
Yoshimitsu Nagao,Takeshi Nakiamura,Masaharu Kume,Masahito Ochiai,Kaoru Fuji,Eiichi Fujita J. Chem. Soc. Chem. Commun. 1987 269
6. Prostaglandins, thromboxanes, leukotrienes, and related arachidonic acid metabolites
T. W. Hart Nat. Prod. Rep. 1988 5 1
7. Diastereotopos-differentiating C–H activation reactions at methylene groups
Pavel Herrmann,Thorsten Bach Chem. Soc. Rev. 2011 40 2022
8. Recent advances in asymmetric total synthesis of prostaglandins
Haihui Peng,Fen-Er Chen Org. Biomol. Chem. 2017 15 6281
9. Index pages
J. Chem. Soc. Chem. Commun. 1984 A001
10. Index pages
J. Chem. Soc. Chem. Commun. 1984 A001

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