Rocuronium Bromide

HCID 441351CAS 119302-91-9

基本情報

標準SMILES: C=CC[N+]1([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1.[Br-]
InChIKey: OYTJKRAYGYRUJK-FMCCZJBLSA-M
分子式: C32H53BrN2O4
平均分子量: 609.7 g/mol
単同位体質量: 608.31887028

概要

Rocuronium bromide is the organic bromide salt of a 5alpha androstane compound having 3alpha-hydroxy-, 17beta-acetoxy-, 2beta-morpholino- and 16beta-N-allyllyrrolidinium substituents. It has a role as a muscle relaxant and a neuromuscular agent. It is a quaternary ammonium salt and an organic bromide salt. It contains a rocuronium. It derives from a hydride of a 5alpha-androstane.

名称と識別子

優先名称: Rocuronium Bromide
IUPAC: [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate bromide

名称と別名

ROCURONIUM BROMIDE119302-91-9ORG 9426bromuro de rocuroniobromure de rocuroniumOrg-9426DTXSID7023566I65MW4OFHZrocuronii bromidumorg9426CHEBI:8885DTXCID503566

名称をさらに表示

Pyrrolidinium, 1-[(2beta,3alpha,5alpha,16beta,17beta)-17-(acetyloxy)-3-hydroxy-2-(4-morpholinyl)androstan-16-yl]-1-(2-propenyl)-, bromide[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;bromidePyrrolidinium, 1-((2beta,3alpha,5alpha,16beta,17beta)-17-(acetyloxy)-3-hydroxy-2-(4-morpholinyl)androstan-16-yl)-1-(2-propenyl)-, bromide((2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-17-yl) acetate;bromideRefChem:56464M03AC09ZemuronEsmeron

データベース識別子

CAS: 119302-91-9
PubChem CID: 441351
DTXSID: DTXSID7023566
ChEMBL: CHEMBL1200648
ChEBI: CHEBI:8885
UNII: I65MW4OFHZ
EC Number: 601-597-6

物性

構造計算による物性

極性表面積: 59 Å²
水素結合供与体数: 1
水素結合受容体数: 6
回転可能結合数: 6
重原子数: 39
形式電荷: 0
複雑度: 898

実験および物理化学的性質

Human Drugs · 3 件

Breast Feeding; Lactation; Muscle Relaxants; Neuromuscular Nondepolarizing Agents

FDA approved drugs -> Active ingredient

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 7.7% (2 of 26) of reports.

Danger

H302 (73.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P316, P317, P321, P330, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 26 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (73.1%)

毒性情報

Drug Induced Liver Injury · 6 件

Drug Induced Liver Injury Rank (DILIrank 2.0)

Rocuronium bromide

vNo-DILI-concern

No match

DOI:10.1016/j.drudis.2016.02.015

Effects During Pregnancy and Lactation◉ Summary of Use during Lactation

化学と産業

薬理情報

ATC Code · 2 件

M - Musculo-skeletal system

QM - Musculo-skeletal system

FDA Pharmacological Classification · 2 件

ROCURONIUM BROMIDE

Nondepolarizing Neuromuscular Blocker [EPC]; Neuromuscular Nondepolarizing Blockade [PE]

MeSH Pharmacological Classification · 1 件

Drugs that interrupt transmission at the skeletal neuromuscular junction without causing depolarization of the motor end plate. They prevent acetylcholine from triggering muscle contraction and are used as muscle relaxants during electroshock treatments, in convulsive states, and as anesthesia adjuvants.

用途と製造

UsesUse (kg; approx.) in Germany (2009): >100