Methyl-3-α,12-α-dihydroxy-5-β-cholan-24-oat

Methyl deoxycholate

HCID 229346CAS 3245-38-3

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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](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: ZHUOOEGSSFNTNP-JMKDMENQSA-N
Summenformel: C25H42O4
Durchschnittliche Molmasse: 406,6 g/mol
Monoisotopische Masse: 406,30830982

Überblick

Deoxycholic acid methyl ester is a cholanoid.

Namen und Bezeichner

Bevorzugter Name: Methyl deoxycholate
IUPAC: methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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
Lokaler Name: Methyl-3-α,12-α-dihydroxy-5-β-cholan-24-oat
Englischer Name: METHYL DESOXYCHOLATE
Summenformel: C25H42O4
Molmasse: 406.61

Namen und Synonyme

Methyl desoxycholate3245-38-3Methyl deoxycholateDeoxycholic Acid Methyl EsterH1C2TVP7AQMethyl 7-desoxycholateEINECS 221-819-1UNII-H1C2TVP7AQNSC-22957Deoxycholic acid, methyl esterMethyl 3alpha,12alpha-dihydroxy-5beta-cholan-24-oateMethyl 3.alpha.,12.alpha.-dihydroxy-5.beta.-cholanoate

Weitere Namen anzeigen

Methyl 7-DeoxycholateDeoxycholic acid methylCholic Acid Impurity 95Deoxycholic acid Impurity 9Deoxycholic acid Impurity 27Desoxycholic acid methyl esterMethyl 3,12-dihydroxycholan-24-oate

Methyl 3.alpha.,12.alpha.-dihydroxy-5.beta.-cholan-24-oate5.beta.-Cholan-24-oic acid, 3.alpha.,12.alpha.-dihydroxy-, methyl esterMethyl 3,12-dihydroxycholan-24-oate, (3.alpha.,5.beta.,12.alpha.)-RefChem:157841Methyl 3alpha,12alpha-dihydroxy-5beta-cholanoate5beta-Cholan-24-oic acid, 3alpha,12alpha-dihydroxy-, methyl esterMethyl 3,12-dihydroxycholan-24-oate, (3alpha,5beta,12alpha)-221-819-1

Datenbank-Bezeichner

CAS: 3245-38-3
PubChem CID: 229346
DTXSID: DTXSID70954203
ChEMBL: CHEMBL1078051
ChEBI: CHEBI:183913
UNII: H1C2TVP7AQ
EC Number: 221-819-1
Nikkaji: J21.483C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 5,2
Polarare Oberfläche (TPSA): 66,8 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 5
Schwere Atome: 29
Formalladung: 0
Komplexität: 620

Experimentelle und physikochemische Eigenschaften

Collision Cross Section199.1 Å² [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physikochemische Eigenschaften

Schmelzpunkt: 92 · 92-93 °C
Siedepunkt: 507.6 · 507.6±35.0 °C(Predicted)
Dichte: 1.089 · 1.089±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer
Löslichkeit: Benzene, Chloroform, Methanol
pka: 14.88 · 14.88±0.70(Predicted)
Aggregatzustand: Solid
Farbe: White
InChIKey: ZHUOOEGSSFNTNP-GEGAKHOPNA-N
SMILES: C[C@]12[C@H](C[C@]3([H])[C@]4(CC[C@@H](O)C[C@@]4([H])CC[C@@]3([H])[C@]1([H])CC[C@]2([H])[C@H](C)CCC(=O)OC)C)O |&1:1,2,4,6,9,12,16,18,22,24,r|
CAS Datenbank: 3245 · 3245-38-3