(R)-4-((3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid

HCID 67102585

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Grundinformationen

CAS: 915038-26-5
Standard-SMILES: CC[C@H]1C(=O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: LHSZAKRHUYJKIU-CNFLPKCYSA-N
Summenformel: C26H42O4
Durchschnittliche Molmasse: 418,6 g/mol

Namen und Bezeichner

Bevorzugter Name: (R)-4-((3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
IUPAC: (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Englischer Name: 3α-hydroxy-6-ethyl-7-keto-5β-cholan-24-oic acid
Summenformel: C26H42O4
Molmasse: 418.61

Namen und Synonyme

915038-26-5(R)-4-((3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid(3alpha,5beta,6alpha)-6-Ethyl-3-hydroxy-7-oxocholan-24-oic acid5Q3EE9PB98Obeticholic Acid Impurity IUNII-5Q3EE9PB98(3|A,5|A,6|A)-6-Ethyl-3-hydroxy-7-oxocholan-24-oic acid(4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-Ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid3alpha-hydroxy-6alpha-ethyl-7-keto-5beta-cholan-24-oic acid3|A-hydroxy-6-ethyl-7-keto-5|A-cholan-24-oic acid3alpha-hydroxy-6-ethyl-7-keto-5beta-cholan-24-oic acid3alpha-Hydroxy-6alpha-ethyl-7-keto-5beta-cholanic acid

Weitere Namen anzeigen

Intermediate 3Obeticholic Impurity 8Obeticholic Impurity 5route 2 N-1 intermediateObeticholic intermediate-1Obeticholic Acid Impurity 8obeticholic acid Imputity 2Obeticholic acid Impurity 02Obeticholic acid intermediate 4

6alpha-Ethyl-3alpha-hydroxy-7-keto-5beta-cholan-24-oic acidCholan-24-oic acid, 6-ethyl-3-hydroxy-7-oxo-, (3alpha,5beta,6alpha)-(3?,5?,6?)-6-Ethyl-3-hydroxy-7-oxo-cholan-24-oic AcidSCHEMBL1634330LHSZAKRHUYJKIU-CNFLPKCYSA-NMFCD28411245AC-29221SY379304

Datenbank-Bezeichner

CAS: 915038-26-5
PubChem CID: 67102585
UNII: 5Q3EE9PB98
EC Number: 881-264-1

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 5,6
Polarare Oberfläche (TPSA): 74,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 5
Schwere Atome: 30
Formalladung: 0
Komplexität: 689

Physikochemische Eigenschaften

Schmelzpunkt: 189.3 · 189.3-193.7 °C(Solvent: Methanol; Water)
Siedepunkt: 561.5 · 561.5±25.0 °C(Predicted)
Dichte: 1.087 · 1.087±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Dichloromethane; Chloroform; Ethyl Acetate; DMSO; Methanol;
Aggregatzustand: Solid
pka: 4.76 · 4.76±0.10(Predicted)
Farbe: White
InChIKey: LHSZAKRHUYJKIU-MLQOAFOQNA-N
SMILES: C[C@]12CC[C@@H](O)C[C@@]1([H])[C@@H](CC)C(=O)[C@@]1([H])[C@]3([H])CC[C@]([H])([C@H](C)CCC(=O)O)[C@@]3(C)CC[C@]21[H] |&1:1,4,7,9,14,16,20,22,29,33,r|