Methylcholat

Methyl cholate

HCID 10960835

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 1448-36-8
Standard-SMILES: COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: DLYVTEULDNMQAR-SRNOMOOLSA-N
Summenformel: C25H42O5
Durchschnittliche Molmasse: 422,6 g/mol
Monoisotopische Masse: 422,30322444

Namen und Bezeichner

Bevorzugter Name: Methyl cholate
IUPAC: methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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: Methylcholat
Englischer Name: Cholic acid methyl ester
Summenformel: C25H42O5
Molmasse: 422.6

Namen und Synonyme

Methyl cholate1448-36-8Cholic acid, methyl esterE1P59HQX4Qmethyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoateNSC-126794methyl (4R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-17-yl)pentanoateRefChem:817676215-903-7CHOLIC ACID METHYL ESTERMFCD00064934Cholan-24-oic acid, 3,7,12-trihydroxy-, methyl ester, (3alpha,5beta,7alpha,12alpha)-

Weitere Namen anzeigen

Methyl cholateseeCholic acid methylMethyl Cholate >Methyl cholate, 98+%Methyl Cholate, ≥ 97.0%Cholic Αcid Μethyl ΕsterMethyl Cholate See C432610

(R)-methyl 4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoateMethyl 3.alpha.,7.alpha.,12.alpha.-trihydroxy-5.beta.-cholanoateUNII-E1P59HQX4Qmethyl (R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoateMethyl (R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoateEINECS 215-903-7NSC 126794A1CBA

Datenbank-Bezeichner

CAS: 1448-36-8
PubChem CID: 10960835
DTXSID: DTXSID40932412
ChEMBL: CHEMBL1078052
ChEBI: CHEBI:177012
UNII: E1P59HQX4Q
EC Number: 215-903-7
Nikkaji: J21.486H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,9
Polarare Oberfläche (TPSA): 87 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 5
Schwere Atome: 30
Formalladung: 0
Komplexität: 651

Experimentelle und physikochemische Eigenschaften

Physical DescriptionSolid; [Sigma-Aldrich MSDS]

Kovats Retention Index · 2 Einträge

2906；2906

3537；3537

Collision Cross Section198.1 Å² [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physikochemische Eigenschaften

Schmelzpunkt: 155 · 155-156°C
Siedepunkt: 541.6 · 541.6±50.0 °C(Predicted)
Dichte: 1.141 · 1.141±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
pka: 14 · 14+-.0.70(Predicted)
Aggregatzustand: Solid
Farbe: White to Off-White
Wasserlöslichkeit: Insoluble in water. Soluble in medium polarity organic solvents.
Merck: 14 · 14,2203
BRN: 2226989 · 2226989
CAS Datenbank: 1448 · 1448-36-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Warning

H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 4 reports by companies.；There is 1 notification provided by 3 of 4 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.