Methyl 3-acetyloxy-12-hydroxydeoxycholan-24-ate

HCID 11944640CAS 27240-83-1

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Grundinformationen

Standard-SMILES: COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: FVYCOKNQUSFTBH-RFTNVYQZSA-N
Summenformel: C27H44O5
Durchschnittliche Molmasse: 448,6 g/mol
Monoisotopische Masse: 448,3188745

Namen und Bezeichner

Bevorzugter Name: Methyl 3-acetyloxy-12-hydroxydeoxycholan-24-ate
IUPAC: methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
Englischer Name: 5beta-Cholanic acid-3alpha,12alpha-diol 3-acetate methyl ester
Summenformel: C27H44O5
Molmasse: 448.64

Namen und Synonyme

27240-83-1Methyl 3-acetyloxy-12-hydroxydeoxycholan-24-ateLB1G1D93ORUNII-LB1G1D93OR3-O-Acetyldeoxycholic acid methyl esterDeoxycholic acid methyl ester 3-acetateCholan-24-oic acid, 3-(acetyloxy)-12-hydroxy-, methyl ester, (3alpha,5beta,12alpha)-CHOLAN-24-OIC ACID, 3-(ACETYLOXY)-12-HYDROXY-, METHYL ESTER, (3.ALPHA.,5.BETA.,12.ALPHA.)-RefChem:201695(R)-methyl 4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-acetoxy-12-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoatemethyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoatemethyl (R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-acetoxy-12-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

Weitere Namen anzeigen

Deoxycholic acid Impurity 10Deoxycholic acid Impurity 69METHYL DEOXYCHOLATE 3-ACETATE12α-diol 3-acetate methyl esterMethyl 3α-acetoxy-12α-hydroxycholanateMETHYL 3ALPHA-ACETOXY-12ALPHA-HYDROXY-CHOLANATE5B-cholanic acid-3A,12A-diol-3-acetate*methyl est5B-CHOLANIC ACID-3A,12A-DIOL-3-ACETATEME THYL ESTER5Β-CHOLANIC ACID-3Α,12Α-DIOL 3-ACETATE METHYL ESTER5β-Cholanic acid-3α,12α-diol 3-acetate methyl ester

Methyl (R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-Acetoxy-12-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate5|A-Cholanic acid-3|A,12|A-diol 3-acetate methyl esterDeoxycholic Acid Impurity 75SCHEMBL330008FVYCOKNQUSFTBH-RFTNVYQZSA-NMFCD00069484SY453577CS-0080105

Datenbank-Bezeichner

CAS: 27240-83-1
PubChem CID: 11944640
UNII: LB1G1D93OR
Nikkaji: J596.080K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 5,8
Polarare Oberfläche (TPSA): 72,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 7
Schwere Atome: 32
Formalladung: 0
Komplexität: 721

Physikochemische Eigenschaften

Schmelzpunkt: 128 · 128-128.5 °C
Siedepunkt: 518.859 · 518.859±35.00 °C(Press: 760.00 Torr)(predicted)
Dichte: 1.109 · 1.109±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka: 14.851 · 14.851±0.70(predicted)
Aggregatzustand: solid
InChIKey: FVYCOKNQUSFTBH-HJPVDDEFSA-N
SMILES: [H]C12CCC3C4CCC([C@H](C)CCC(=O)OC)C4(C)[C@@H](O)CC3C1(C)CC[C@H](C2)OC(C)=O