Erythromycin Estolate

HCID 441371CAS 3521-62-8

基本情報

標準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
分子式: C52H97NO18S
平均分子量: 1,056.4 g/mol
単同位体質量: 1,055.64263626

概要

Erythromycin estolate is an aminoglycoside sulfate salt and an erythromycin derivative. It has a role as an enzyme inhibitor. It contains an erythromycin A 2'-propanoate.

名称と識別子

優先名称: Erythromycin Estolate
IUPAC: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] propanoate;dodecyl hydrogen sulfate

名称と別名

ERYTHROMYCIN ESTOLATEIlosone3521-62-8EstomicinaRoxomicinaStellamicinaEriscelEritrogerNeo-erycinumErythromycin estorateerythromycin propionate lauryl sulfatePELS

名称をさらに表示

DTXSID1037224Propionylerythromycin lauryl sulfateErythromycin (as estolate)XRJ2P631HPErythromycin, 2'-propanoate, dodecyl sulfate (salt)Lauryl sulfate propionyl erythromycin esterNSC-263364Erythromycin propionate, compound with dodecyl sulfate

データベース識別子

CAS: 3521-62-8
PubChem CID: 441371
DTXSID: DTXSID1037224
ChEMBL: CHEMBL2218877
ChEBI: CHEBI:4846
UNII: XRJ2P631HP
EC Number: 222-532-4

物性

構造計算による物性

極性表面積: 272 Å²
水素結合供与体数: 5
水素結合受容体数: 19
回転可能結合数: 22
重原子数: 72
形式電荷: 0
複雑度: 1,550

実験および物理化学的性質

LipidsPolyketides [PK] -> Macrolides and lactone polyketides [PK04]

Human Drugs · 2 件

FDA approved drugs -> Active ingredient

Collision Cross Section264.4 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (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.

危険有害性情報

Regulatory InformationErythromycin, 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.

Other Safety InformationIMAP assessments - Erythromycin, 2'-propanoate, dodecyl sulfate (salt): Environment tier I assessment

Hazard Classes and CategoriesAcute Tox. 4 (100%)

毒性情報

Drug Induced Liver Injury · 6 件

Drug Induced Liver Injury Rank (DILIrank 2.0)

Erythromycin estolate

vMost-DILI-concern

Warnings & precautions

DOI:10.1016/j.drudis.2016.02.015

化学と産業

薬理情報

MeSH Pharmacological Classification · 4 件

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.

Drugs used for their effects on the gastrointestinal system, as to control gastric acidity, regulate gastrointestinal motility and water flow, and improve digestion.

Compounds which inhibit the synthesis of proteins. They are usually ANTI-BACTERIAL AGENTS or toxins. Mechanism of the action of inhibition includes the interruption of peptide-chain elongation, the blocking the A site of ribosomes, the misreading of the genetic code or the prevention of the attachment of oligosaccharide side chains to glycoproteins.

Substances that inhibit the growth or reproduction of BACTERIA.