(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
Grundinformationen
- CAS
2097-89-4- 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]3C[C@H](OC=O)[C@]12C- InChIKey
OHJFKWAMNYLNEV-OCCHXLOTSA-N- Summenformel
- C27H40O8
- Durchschnittliche Molmasse
- 492,6 g/mol
- Monoisotopische Masse
- 492,27231823
Namen und Bezeichner
- Bevorzugter Name
- (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
- Englischer Name
- (3alpha,5beta,7alpha,12alpha)-3,7,12-Tris(formyloxy)cholan-24-oic acid
- Summenformel
- C27H40O8
- Molmasse
- 492.6
Namen und Synonyme
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
Weitere Namen anzeigen
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
Datenbank-Bezeichner
- CAS
2097-89-4- PubChem CID
- 10767449
- Nikkaji
- J1.246.645E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 5,3
- Polarare Oberfläche (TPSA)
- 116 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 8
- Frei drehbare Bindungen
- 10
- Schwere Atome
- 35
- Formalladung
- 0
- Komplexität
- 815
Physikochemische Eigenschaften
- Schmelzpunkt
- 201 · 201-203 °C
- Siedepunkt
- 593.7 · 593.7±50.0 °C(Predicted)
- Dichte
- 1.21 · 1.21
- storage temp.
- 2 · 2-8°C
- pka
- 4.76 · 4.76±0.10(Predicted)
Chemie und Industrie
Anwendungen
VerwendenTri-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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