(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diformyloxy-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
Grundinformationen
- CAS
6058-15-7- Standard-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]3CC[C@]12C- InChIKey
LMKQATDCJXKIJD-BJLOMENOSA-N- Summenformel
- C26H40O6
- Durchschnittliche Molmasse
- 448,6 g/mol
Namen und Bezeichner
- Bevorzugter Name
- (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diformyloxy-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,13R,14S,17R)-3,7-diformyloxy-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
- Englischer Name
- 3α,7α-Bis(formyloxy)-5β-cholan-24-oic acid
- Summenformel
- C26H40O6
- Molmasse
- 448.59
Namen und Synonyme
(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diformyloxy-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 acidSCHEMBL9322047LMKQATDCJXKIJD-BJLOMENOSA-N3alpha,7alpha-diformyloxy-5beta-cholan-24-oic acidChenodesoxycholic Acid Diformate3α,7α-Bis(formyloxy)-5β-cholan-24-oic acidCholan-24-oic acid, 3,7-bis(formyloxy)-, (3α,5β,7α)-(R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-bis(formyloxy)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
Datenbank-Bezeichner
- CAS
6058-15-7- Nikkaji
- J21.495G
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 6,1
- Polarare Oberfläche (TPSA)
- 89,9 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 8
- Schwere Atome
- 32
- Formalladung
- 0
- Komplexität
- 723
Physikochemische Eigenschaften
- Schmelzpunkt
- 184 · 184-185 °C(Solvent: Ethanol; Water (1:1.3))
- Siedepunkt
- 555.791 · 555.791±29.00 °C(Press: 760.00 Torr)(predicted)
- Dichte
- 1.164 · 1.164±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.758 · 4.758±0.10(predicted)
Chemie und Industrie
Anwendungen
VerwendenChenodesoxycholic Acid Diformate is an intermediate used in the synthesis of 3α,7α-Dihydroxycoprostanic Acid-d3 (D452517), which is a labelled analogue of 3α,7α-Dihydroxycoprostanic Acid (D452515), 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-Dihydroxycoprostanic Acid.
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