9-β,10-α-Ergosta-5,7,22-trien-3-β-ol

Lumisterol

HCID 6436872

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 474-69-1
Standard-SMILES: CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]12C
InChIKey: DNVPQKQSNYMLRS-YAPGYIAOSA-N
Summenformel: C28H44O
Durchschnittliche Molmasse: 396,6 g/mol
Monoisotopische Masse: 396,33921603

Namen und Bezeichner

Bevorzugter Name: Lumisterol
IUPAC: (3S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Lokaler Name: 9-β,10-α-Ergosta-5,7,22-trien-3-β-ol
Englischer Name: 9-beta,10-alpha-ergosta-5,7,22-trien-3-beta-ol
Summenformel: C28H44O
Molmasse: 396.64836

Namen und Synonyme

Lumisterol474-69-1170D11Q82NDTXSID60878681ERGOSTA-5,7,22-TRIEN-3-OL, (3BETA,9BETA,10ALPHA,22E)-RefChem:154299DTXCID601016723207-487-09-beta,10-alpha-Ergosta-5,7,22-trien-3-beta-olErgocalciferol EP Impurity CEINECS 207-487-0(3S,9R,10S,13R,14R,17R)-17-((2R,5R,E)-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Weitere Namen anzeigen

(22E)-9β,10α-ergosta-5,7,22-trien-3β-ol(9β,10α,22E)-Ergosta-5,7,22-trien-3β-olErgocalciferol EP Impurity C (Lumisterol)Ergosta-5,7,22-trien-3-ol,(3b,9b,10a,22E)-Ergosta-5,7,22-trien-3-ol, (3β,9β,10α,22E)-(3beta,9beta,10alpha,22E)-Ergosta-5,7,22-trien-3-olErgocalciferol Impurity 3(Ergocalciferol EP Impurity C)

(3S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-olErgosta-5,7,22-trien-3-ol, (3.beta.,9.beta.,10.alpha.,22E)-Lumisterol2UNII-170D11Q82NLUMISTEROL [MI]SCHEMBL1573339|?,10| cent-Ergosterolorb1692365

Datenbank-Bezeichner

CAS: 474-69-1
PubChem CID: 6436872
DTXSID: DTXSID60878681
UNII: 170D11Q82N
EC Number: 207-487-0
Nikkaji: J5.963C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 7,4
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 4
Schwere Atome: 29
Formalladung: 0
Komplexität: 712

Physikochemische Eigenschaften

Schmelzpunkt: 118 · 118-120℃ (ethanol )
Siedepunkt: 460.3 °C · 460.3°C (rough estimate)
Dichte: 1 · 1.00±0.1 g/cm3 (20 ºC 760 Torr)
Brechungsindex: 1.51 · 1.5100 (estimate)
storage temp.: -20 °C, · -20°C, protect from light, stored under nitrogen
Löslichkeit: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 14.91 · 14.91±0.70(Predicted)
Farbe: White to Pale Grey
Stabilität: Light Sensitive, Temperature Sensitive

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

P273, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory InformationLumisterol: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesAquatic Chronic 4 (100%)

Sicherheitsdaten

Alarmwort: Warnung
Gefahrenhinweise: Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H413

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological ClassificationPrecursor forms of vitamins.

Anwendungen

VerwendenDiffers from Ergosterol by spatial arrangement volving the methyl group at C10. 9-beta,10-alpha-ergosta-5,7,22-trien-3-beta-ol is used in the preparation of vitamin D series.