(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
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基本情報
- CAS
2097-89-4- 標準SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC=O)C[C@@H]4C[C@H](OC=O)CC[C@]4(C)[C@H]3C[C@H](OC=O)[C@]12C- InChIKey
OHJFKWAMNYLNEV-OCCHXLOTSA-N- 分子式
- C27H40O8
- 平均分子量
- 492.6 g/mol
- 単同位体質量
- 492.27231823
名称と識別子
- 優先名称
- (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
- IUPAC
- (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
- 英語名
- (3alpha,5beta,7alpha,12alpha)-3,7,12-Tris(formyloxy)cholan-24-oic acid
- 分子式
- C27H40O8
- 分子量
- 492.6
名称と別名
2097-89-4(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acidCholan-24-oic acid, 3,7,12-tris(formyloxy)-, (3alpha,5beta,7alpha,12alpha)-SCHEMBL7879980DB-2469733a,7a,12a-triformyloxy-5b-cholan-24-oic acid(3Alpha,5beta,7alpha,12alpha)-3,7,12-tris(formyloxy)cholan-24-oic acidTri-O-formylcholic AcidOHJFKWAMNYLNEV-OCCHXLOTSA-N3a,7a,12a-tri(forMyloxy)-5b-cholanic acid3α,7α,12α-tri(formyloxy)-5β-cholan-24-oic acid(3α,5β,7α,12α)-3,7,12-Tris(forMyloxy)cholan-24-oic acid
名称をさらに表示
Cholan-24-oic acid, 3,7,12-tris(formyloxy)-, (3α,5β,7α,12α)-(4R)-4-((3R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(formyloxy)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
物性
構造計算による物性補完中
- XLogP
- 5.3
- 極性表面積
- 116 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 8
- 回転可能結合数
- 10
- 重原子数
- 35
- 形式電荷
- 0
- 複雑度
- 815
物理化学的性質
- 融点
- 201 · 201-203 °C
- 沸点
- 593.7 · 593.7±50.0 °C(Predicted)
- 比重(密度)
- 1.21 · 1.21
- 貯蔵温度
- 2 · 2-8°C
- 酸解離定数(Pka)
- 4.76 · 4.76±0.10(Predicted)
化学と産業
応用分野
使用Tri-O-formylcholic Acid is an intermediate used in the synthesis of 3α,7α,12α-Trihydroxycoprostanic Acid-d3 (T795157), which is a labelled analogue of 3α,7α,12α-Trihydroxycoprostanic Acid (T795155), a precursor of Cholic Acid (C432600), it undergoes side chain oxidation during the synthesis of bile acids. It was found that Zellweger’s syndrome patients have abnormal mitochondrial structure, the organelle that is responsible for the side chain oxidation, and as a consequence, excess amounts of 3α,7α,12α-Trihydroxycoprostanic Acid.
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