Erythromycin-2'-propanoat-dodecylsulfat

Phtalic anhydride · ilosone · Eriscel · Togiren · eromycin · Eupragin · eritroger · Erytrarco

https://huagongshe.com/de/chemical/441371

Molekülstruktur von Erythromycin-2'-propanoat-dodecylsulfat

Identifikatoren & physikalische Daten

CAS No.	3521-62-8
Summenformel	C52H97NO18S
Durchschnittliche Molmasse	1.056,4 g/mol
Monoisotopische Masse	1.055,64263626 g/mol
SMILES	CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O
InChIKey	AWMFUEJKWXESNL-JZBHMOKNSA-N
PubChem CID	441371
ChEMBL	CHEMBL2218877
ChEBI	CHEBI:4846
EC No.	222-532-4
DTXSID	DTXSID1037224
Lokaler Name	Erythromycin-2'-propanoat-dodecylsulfat

Chemische & physikalische Eigenschaften

Polarare Oberfläche (TPSA)	272
H-Brücken-Donoren	5
H-Brücken-Akzeptoren	19
Frei drehbare Bindungen	22
Schwere Atome	72
Formalladung	0
Komplexität	1.550
Lipide	Polyketides [PK] -> Macrolides and lactone polyketides [PK04]
Human Drugs	FDA approved drugs -> Active ingredient
Collision Cross Section	264.4 Å² [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]
Schmelzpunkt	135-140°C dec.
Siedepunkt	743℃
Dichte	1.0053 (rough estimate)
Brechungsindex	1.6550 (estimate)
Flammpunkt	>110°(230°F)
Lagerbedingungen	Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit	chloroform: soluble4.0ML, clear, colorless (200 mg + 4.0 mL Chloroform)Freely soluble in organic solvents, practically insoluble in water /n
Aggregatzustand	Solid
pKa (Säurekonstante)	6.9(at 25℃)
Farbe	white
Hauptanwendungen	pharmaceuticalpharmaceutical small molecule
InChIKey	AWMFUEJKWXESNL-QTEUPTDTNA-N
CAS Datenbank	3521-62-8

Sicherheit & Vorschriften

GHS-Einstufung	DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P233, P260, P261, P264, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P321, P330, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 118 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische Informationen	Erythromycin, 2'-propanoate, dodecyl sulfate (salt): 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.
Weitere Sicherheitsinformationen	IMAP assessments - Erythromycin, 2'-propanoate, dodecyl sulfate (salt): Environment tier I assessment
Hazard Classes and Categories	Acute Tox. 4 (100%)
Drug Induced Liver Injury	Drug Induced Liver Injury Rank (DILIrank 2.0)Erythromycin estolatevMost-DILI-concern5Warnings & precautionsDOI:10.1016/j.drudis.2016.02.015
Wassergefährdungsklasse (WGK)	3
Zollcode	29419000
RTECS-Nr.	KF5775000
R-Sätze (R)	22-42/43-36/37/38
Toxizität	LD50 orally in rats: >5000 mg/kg (Goldenthal)
Gefahrensymbole	Xn,Xi
Sicherheitshinweise (S)	22-36-26
Lagerklasse	11 - Combustible Solids
Gefahrenklasse	Acute Tox. 4 OralResp. Sens. 1Skin Sens. 1

Anwendungen & Verwendung

Beschreibung

Erythromycin estolate was synthesized by the Lilly Research Laboratories in 1959. It shows a higher and longer lasting serum level than erythromycin and the other esters, ethylsuccinate and stearate, when administered orally. This antibiotic is stable against gastric acids, and after oral absorption it is hydrolyzed gradually into erythromycin. Long-term usage of erythromycin estolate is toxic to the liver. Erythromycin ethylsuccinate [41342-53-4], (C43H75NO16, Mr 862.07) and erythromycin stearate [643-22-1] (C37H67NO13 · C18H36O2, Mr 1018.43) also have been used orally, and erythromycin lactobionate [3847-29-8] (C37H67NO13 · C12H22NO12, Mr 1092.25) has been used by intravenous administration and opthalmic topical application